(2S,3S)-N-[(2S,3R)-1-[[(2S)-3-azanyl-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,5-bis(azanyl)-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-(2-cyclohexylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanamide

Systemtic Name: (2S,3S)-N-[(2S,3R)-1-[[(2S)-3-azanyl-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,5-bis(azanyl)-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-(2-cyclohexylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanamide Openeye Name: (2S,3S)-N-[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-[[(1S)-2-[[(1S)-4-amino-1-carbamoyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(aminomethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]-2-[[(2R)-2-[(2-cyclohexylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanamide CAS Name: (2S,3S)-N-[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[(2-cyclohexyl-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methylpentanamide IUPAC Name: (2S,3S)-N-[(2S,3R)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[(2-cyclohexylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanamide Traditional Name: (2S,3S)-N-[(1S,2R)-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-[[(1S)-2-[[(1S)-4-amino-1-carbamoyl-butyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(aminomethyl)-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]-2-[[(2R)-2-[(2-cyclohexylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-valeramide Formula: C46H74N12O10S MolecularWeight: 987.21916

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CN)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CCCN)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CC3CCCCC3

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)CC3CCCCC3

InChI

InChI=1S/C46H74N12O10S/c1-6-24(2)37(57-42(64)33(53-36(60)19-28-13-8-7-9-14-28)20-29-22-50-31-16-11-10-15-30(29)31)45(67)58-38(27(5)59)46(68)55-34(21-48)43(65)51-26(4)41(63)56-35(23-69)44(66)52-25(3)40(62)54-32(39(49)61)17-12-18-47/h10-11,15-16,22,24-28,32-35,37-38,50,59,69H,6-9,12-14,17-21,23,47-48H2,1-5H3,(H2,49,61)(H,51,65)(H,52,66)(H,53,60)(H,54,62)(H,55,68)(H,56,63)(H,57,64)(H,58,67)/t24-,25-,26-,27+,32-,33+,34-,35-,37-,38-/m0/s1