(4S)-4-[[(2S)-2-[[(2S)-2-[[3-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]ethanoylamino]-2-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[3-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]ethanoylamino]-2-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-2-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-2-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-5-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-2-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[3-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-2-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-5-keto-valeric acid Formula: C46H76N14O15S MolecularWeight: 1097.24544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H76N14O15S/c1-23(2)18-28(48)39(68)59-32(19-26-10-12-27(62)13-11-26)43(72)57-29(8-5-6-16-47)40(69)54-24(3)37(66)53-21-35(63)52-20-34(76)44(73)58-30(9-7-17-51-46(49)50)41(70)55-25(4)38(67)56-31(14-15-36(64)65)42(71)60-33(22-61)45(74)75/h10-13,23-25,28-34,61-62,76H,5-9,14-22,47-48H2,1-4H3,(H,52,63)(H,53,66)(H,54,69)(H,55,70)(H,56,67)(H,57,72)(H,58,73)(H,59,68)(H,60,71)(H,64,65)(H,74,75)(H4,49,50,51)/t24-,25-,28-,29-,30-,31-,32-,33-,34?/m0/s1