(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenyl-propan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenyl-propan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1R)-1-benzyl-2-[(2S)-2-[[(1S)-1-benzyl-2-[[(1R)-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-3-methyl-but-3-enyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(2S)-2-[oxo-[[(2S)-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]methyl]-1-pyrrolidinyl]-3-phenylpropan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]amino]pent-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1R)-1-benzyl-2-[(2S)-2-[[(1S)-1-benzyl-2-[[(1R)-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-3-methyl-but-3-enyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-keto-ethyl]-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]glutaramide Formula: C66H87N13O12 MolecularWeight: 1254.47688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCCN)C(=O)NC(CC(=C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C=O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=C)C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)C=O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C66H87N13O12/c1-40(2)33-50(74-59(84)48(27-17-31-67)73-65(90)57(41(3)4)78-63(88)52(36-44-23-13-7-14-24-44)75-60(85)49(29-30-55(69)81)72-58(83)47(68)38-56(70)82)62(87)77-53(37-45-25-15-8-16-26-45)66(91)79-32-18-28-54(79)64(89)76-51(35-43-21-11-6-12-22-43)61(86)71-46(39-80)34-42-19-9-5-10-20-42/h5-16,19-26,39,41,46-54,57H,1,17-18,27-38,67-68H2,2-4H3,(H2,69,81)(H2,70,82)(H,71,86)(H,72,83)(H,73,90)(H,74,84)(H,75,85)(H,76,89)(H,77,87)(H,78,88)/t46-,47+,48+,49+,50+,51+,52+,53-,54+,57+/m1/s1