1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C51H76N6O9 — CID 91047641

IUPAC1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)C(O)C(Cc1ccccc1)Cc1ccccc1)C1(C(=O)O)CCCC1)C(C)(C)C)C(C)C
InChIInChI=1S/C51H76N6O9/c1-32(2)39(52-9)45(62)55-42(50(6,7)8)46(63)53-36(30-38(58)57-26-18-19-27-57)44(61)56-43(51(48(65)66)24-16-17-25-51)47(64)54-37(31-49(3,4)5)41(60)40(59)35(28-33-20-12-10-13-21-33)29-34-22-14-11-15-23-34/h10-15,20-23,32,35-37,39-40,42-43,52,59H,16-19,24-31H2,1-9H3,(H,53,63)(H,54,64)(H,55,62)(H,56,61)(H,65,66)/t36-,37-,39-,40?,42+,43+/m0/s1
InChIKeyOMVHRTKRIPQZMS-RGHZABQDSA-N
MW917.20 g/mol
LogP4.34
Rot. Bonds22

About 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 91047641) has the molecular formula C51H76N6O9 and a molecular weight of 917.20 g/mol. Its IUPAC name is 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID91047641
Molecular FormulaC51H76N6O9
Molecular Weight917.20 g/mol
Exact Mass916.57
IUPAC Name1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)C(O)C(Cc1ccccc1)Cc1ccccc1)C1(C(=O)O)CCCC1)C(C)(C)C)C(C)C
InChIInChI=1S/C51H76N6O9/c1-32(2)39(52-9)45(62)55-42(50(6,7)8)46(63)53-36(30-38(58)57-26-18-19-27-57)44(61)56-43(51(48(65)66)24-16-17-25-51)47(64)54-37(31-49(3,4)5)41(60)40(59)35(28-33-20-12-10-13-21-33)29-34-22-14-11-15-23-34/h10-15,20-23,32,35-37,39-40,42-43,52,59H,16-19,24-31H2,1-9H3,(H,53,63)(H,54,64)(H,55,62)(H,56,61)(H,65,66)/t36-,37-,39-,40?,42+,43+/m0/s1
InChIKeyOMVHRTKRIPQZMS-RGHZABQDSA-N
XLogP4.34
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 54.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S)-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 513005
1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 502997
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 515367
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22658738
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074159
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
N-[1-[[2-(4-hydroxyphenyl)-1-phosphorosoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 163604381
1-(azocan-1-yl)-3-methyl-5-phenylpentan-1-one
CID 71882918
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 145457166
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22659922

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 91047641) is 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)C(O)C(Cc1ccccc1)Cc1ccccc1)C1(C(=O)O)CCCC1)C(C)(C)C)C(C)C.
What is the InChIKey of 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is OMVHRTKRIPQZMS-RGHZABQDSA-N. The full InChI is InChI=1S/C51H76N6O9/c1-32(2)39(52-9)45(62)55-42(50(6,7)8)46(63)53-36(30-38(58)57-26-18-19-27-57)44(61)56-43(51(48(65)66)24-16-17-25-51)47(64)54-37(31-49(3,4)5)41(60)40(59)35(28-33-20-12-10-13-21-33)29-34-22-14-11-15-23-34/h10-15,20-23,32,35-37,39-40,42-43,52,59H,16-19,24-31H2,1-9H3,(H,53,63)(H,54,64)(H,55,62)(H,56,61)(H,65,66)/t36-,37-,39-,40?,42+,43+/m0/s1.
What are the key properties of 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 917.20 g/mol, XLogP of 4.34, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[[(4S)-7-benzyl-6-hydroxy-2,2-dimethyl-5-oxo-8-phenyloctan-4-yl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 91047641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).