(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-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-[[2-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-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-[[2-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene- Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-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-[[2-[[(1S)-2-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-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-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-[[2-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-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-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-[[2-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-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-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-[[2-[[(1S)-2-[[(1R)-2-(carboxymethylamino)-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C54H96N20O19S2 MolecularWeight: 1393.59264

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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)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)O)NC(=O)C(CCCN=C(N)N)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)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C54H96N20O19S2/c1-7-26(6)41(74-42(83)27(55)10-8-16-61-53(57)58)52(93)73-40(25(4)5)51(92)68-30(12-14-35(56)77)46(87)71-34(23-95)49(90)66-28(11-9-17-62-54(59)60)45(86)69-32(21-76)48(89)72-39(24(2)3)50(91)67-29(13-15-37(79)80)43(84)63-18-36(78)65-31(20-75)47(88)70-33(22-94)44(85)64-19-38(81)82/h24-34,39-41,75-76,94-95H,7-23,55H2,1-6H3,(H2,56,77)(H,63,84)(H,64,85)(H,65,78)(H,66,90)(H,67,91)(H,68,92)(H,69,86)(H,70,88)(H,71,87)(H,72,89)(H,73,93)(H,74,83)(H,79,80)(H,81,82)(H4,57,58,61)(H4,59,60,62)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,39-,40-,41-/m0/s1