(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-(carboxymethylamino)-5-oxidanylidene-penta

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-(carboxymethylamino)-5-oxidanylidene-penta Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-(carboxymethylamino)-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-(carboxymethylamino)-5-keto-valeric acid Formula: C65H110N20O19S MolecularWeight: 1507.7565

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C65H110N20O19S/c1-10-34(8)51(85-55(96)38(19-15-25-73-65(70)71)75-56(97)41(26-31(2)3)79-57(98)42(27-36-16-12-11-13-17-36)80-60(101)48(67)35(9)87)63(104)84-50(33(6)7)62(103)78-40(20-22-45(66)88)54(95)82-44(30-105)59(100)76-37(18-14-24-72-64(68)69)53(94)81-43(29-86)58(99)83-49(32(4)5)61(102)77-39(21-23-46(89)90)52(93)74-28-47(91)92/h11-13,16-17,31-35,37-44,48-51,86-87,105H,10,14-15,18-30,67H2,1-9H3,(H2,66,88)(H,74,93)(H,75,97)(H,76,100)(H,77,102)(H,78,103)(H,79,98)(H,80,101)(H,81,94)(H,82,95)(H,83,99)(H,84,104)(H,85,96)(H,89,90)(H,91,92)(H4,68,69,72)(H4,70,71,73)/t34-,35+,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-,50-,51-/m0/s1