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

Systemtic Name: (2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid Formula: C59H108N20O13 MolecularWeight: 1305.61502

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C59H108N20O13/c1-36(80)48(57(90)76-44(58(91)92)25-10-16-32-65)79-56(89)45(34-37-18-3-2-4-19-37)77-54(87)42(24-9-15-31-64)73-52(85)43(26-17-33-70-59(68)69)74-50(83)40(22-7-13-29-62)72-51(84)41(23-8-14-30-63)75-55(88)46(35-47(67)81)78-53(86)39(21-6-12-28-61)71-49(82)38(66)20-5-11-27-60/h2-4,18-19,36,38-46,48,80H,5-17,20-35,60-66H2,1H3,(H2,67,81)(H,71,82)(H,72,84)(H,73,85)(H,74,83)(H,75,88)(H,76,90)(H,77,87)(H,78,86)(H,79,89)(H,91,92)(H4,68,69,70)/t36-,38+,39+,40+,41+,42+,43+,44+,45+,46+,48+/m1/s1