2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]acetic acid CAS Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid Traditional Name: 2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]amino]acetic acid Formula: C33H55N15O13S2 MolecularWeight: 934.0125

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(NC=N1)CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NCC(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C33H55N15O13S2/c34-16(12-62)26(55)45-19(6-15-7-38-14-42-15)31(60)47-21(11-50)32(61)46-20(10-49)27(56)40-8-24(52)43-18(3-4-23(35)51)30(59)44-17(2-1-5-39-33(36)37)29(58)48-22(13-63)28(57)41-9-25(53)54/h7,14,16-22,49-50,62-63H,1-6,8-13,34H2,(H2,35,51)(H,38,42)(H,40,56)(H,41,57)(H,43,52)(H,44,59)(H,45,55)(H,46,61)(H,47,60)(H,48,58)(H,53,54)(H4,36,37,39)/t16-,17-,18-,19-,20-,21-,22-/m0/s1