(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[2-[2-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoylamino]ethanoyl-(phenylmethyl)amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]ethanoylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[2-[2-[2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]ethanoylamino]ethanoyl-(phenylmethyl)amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]ethanoylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]-benzyl-amino]acetyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanamide CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[2-[[2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]-(phenylmethyl)amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]hexanamide IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]-benzylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]acetyl]amino]acetyl]-benzyl-amino]acetyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanamide Formula: C61H100N22O15 MolecularWeight: 1381.5851

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)CN(CC1=CC=CC=C1)C(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)CN(CC1=CC=CC=C1)C(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C61H100N22O15/c1-35(75-47(87)30-74-59(98)50(37(3)85)82-48(88)33-83(32-39-18-8-5-9-19-39)49(89)31-72-46(86)29-73-54(93)40(64)28-38-16-6-4-7-17-38)52(91)78-44(23-15-27-71-61(68)69)56(95)80-42(21-11-13-25-63)57(96)81-45(34-84)58(97)76-36(2)53(92)79-43(22-14-26-70-60(66)67)55(94)77-41(51(65)90)20-10-12-24-62/h4-9,16-19,35-37,40-45,50,84-85H,10-15,20-34,62-64H2,1-3H3,(H2,65,90)(H,72,86)(H,73,93)(H,74,98)(H,75,87)(H,76,97)(H,77,94)(H,78,91)(H,79,92)(H,80,95)(H,81,96)(H,82,88)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,50-/m0/s1