(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-valeric acid Formula: C50H81N17O18S MolecularWeight: 1240.34624

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H81N17O18S/c1-3-23(2)39(49(84)85)67-46(81)31(19-37(55)72)63-47(82)33(21-68)65-41(76)27(8-6-16-58-50(56)57)59-42(77)28(13-14-35(53)70)60-48(83)34(22-86)66-43(78)29(17-24-9-11-25(69)12-10-24)62-45(80)32(20-38(73)74)64-44(79)30(18-36(54)71)61-40(75)26(52)7-4-5-15-51/h9-12,23,26-34,39,68-69,86H,3-8,13-22,51-52H2,1-2H3,(H2,53,70)(H2,54,71)(H2,55,72)(H,59,77)(H,60,83)(H,61,75)(H,62,80)(H,63,82)(H,64,79)(H,65,76)(H,66,78)(H,67,81)(H,73,74)(H,84,85)(H4,56,57,58)/t23-,26-,27-,28-,29-,30-,31-,32-,33-,34-,39-/m0/s1