2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]acetic acid CAS Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]acetic acid IUPAC Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]acetic acid Formula: C31H61N15O8S MolecularWeight: 803.97674

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Descriptors Computed from Structure

Canonical SMILES:

C(CCN)CC(C(=O)NCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CS)N

Isomeric SMILES

C(CCN)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N

InChI

InChI=1S/C31H61N15O8S/c32-11-3-1-7-19(27(52)42-16-24(48)49)45-28(53)21(10-6-14-40-31(37)38)43-23(47)15-41-26(51)20(9-5-13-39-30(35)36)46-29(54)22(8-2-4-12-33)44-25(50)18(34)17-55/h18-22,55H,1-17,32-34H2,(H,41,51)(H,42,52)(H,43,47)(H,44,50)(H,45,53)(H,46,54)(H,48,49)(H4,35,36,39)(H4,37,38,40)/t18-,19-,20-,21-,22-/m0/s1