(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-guanidino-valeric acid Formula: C43H76N18O15S MolecularWeight: 1117.24014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CN=CN1)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C43H76N18O15S/c1-21(33(66)58-29(17-63)39(72)54-24(8-3-5-11-45)35(68)55-25(42(75)76)9-6-12-51-43(48)49)53-38(71)28(16-62)59-36(69)26(13-22-15-50-20-52-22)57-41(74)31(19-77)61-40(73)30(18-64)60-37(70)27(14-32(47)65)56-34(67)23(46)7-2-4-10-44/h15,20-21,23-31,62-64,77H,2-14,16-19,44-46H2,1H3,(H2,47,65)(H,50,52)(H,53,71)(H,54,72)(H,55,68)(H,56,67)(H,57,74)(H,58,66)(H,59,69)(H,60,70)(H,61,73)(H,75,76)(H4,48,49,51)/t21-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1