(2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-azanyl-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[(2S)-1-[[(2R)-1-[[(2S)-1-azanyl-3-naphthalen-2-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S)-2-amino-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide CAS Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(2-naphthalenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1-benzothiophen-2-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1S)-2-amino-2-keto-1-(2-naphthylmethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C65H75N11O8S3 MolecularWeight: 1234.5549

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC6=CC=CC=C6S5)NC(=O)C(CS)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC6=CC=CC=C6S5)NC(=O)[C@@H](CS)NC(=O)[C@H](CC7=CC8=CC=CC=C8C=C7)N

InChI

InChI=1S/C65H75N11O8S3/c1-37(2)57(65(84)75-55(36-86)63(82)71-51(58(68)77)30-39-23-25-41-14-4-6-16-43(41)28-39)76-60(79)50(20-11-12-26-66)70-61(80)52(32-45-34-69-49-19-9-8-18-47(45)49)72-62(81)53(33-46-31-44-17-7-10-21-56(44)87-46)73-64(83)54(35-85)74-59(78)48(67)29-38-22-24-40-13-3-5-15-42(40)27-38/h3-10,13-19,21-25,27-28,31,34,37,48,50-55,57,69,85-86H,11-12,20,26,29-30,32-33,35-36,66-67H2,1-2H3,(H2,68,77)(H,70,80)(H,71,82)(H,72,81)(H,73,83)(H,74,78)(H,75,84)(H,76,79)/t48-,50-,51-,52+,53-,54+,55-,57-/m0/s1