1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid

C53H79N5O8 — CID 22211431

IUPAC1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCC(NC(=O)C(NC(=O)C(CC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)CC(=O)N1CCCC1)C1(C(=O)O)CCCC1)C(C)(C)C
InChIInChI=1S/C53H79N5O8/c1-11-41(51(4,5)6)54-48(63)45(53(50(65)66)28-18-19-29-53)56-46(61)39(34-42(60)58-30-20-21-31-58)33-40(59)44(52(7,8)9)55-47(62)43(35(2)3)57(10)49(64)38(32-37-24-16-13-17-25-37)27-26-36-22-14-12-15-23-36/h12-17,22-25,35,38-39,41,43-45H,11,18-21,26-34H2,1-10H3,(H,54,63)(H,55,62)(H,56,61)(H,65,66)
InChIKeyYGIBVSUAWHKTEO-UHFFFAOYSA-N
MW914.24 g/mol
LogP7.15
Rot. Bonds22

About 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 22211431) has the molecular formula C53H79N5O8 and a molecular weight of 914.24 g/mol. Its IUPAC name is 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID22211431
Molecular FormulaC53H79N5O8
Molecular Weight914.24 g/mol
Exact Mass913.59
IUPAC Name1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCC(NC(=O)C(NC(=O)C(CC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)CC(=O)N1CCCC1)C1(C(=O)O)CCCC1)C(C)(C)C
InChIInChI=1S/C53H79N5O8/c1-11-41(51(4,5)6)54-48(63)45(53(50(65)66)28-18-19-29-53)56-46(61)39(34-42(60)58-30-20-21-31-58)33-40(59)44(52(7,8)9)55-47(62)43(35(2)3)57(10)49(64)38(32-37-24-16-13-17-25-37)27-26-36-22-14-12-15-23-36/h12-17,22-25,35,38-39,41,43-45H,11,18-21,26-34H2,1-10H3,(H,54,63)(H,55,62)(H,56,61)(H,65,66)
InChIKeyYGIBVSUAWHKTEO-UHFFFAOYSA-N
XLogP7.15
TPSA182.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.24
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid with MolForge

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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
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
1-(azocan-1-yl)-3-methyl-5-phenylpentan-1-one
CID 71882918
butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate
CID 162703980
2-[[3-carboxy-2-[[6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(pentan-3-ylcarbamoylamino)heptanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22211424
benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate
CID 158055446
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide
CID 20779383
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662
(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201503
(2S)-N,3-dimethyl-2-(methylamino)-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 122201609

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 22211431) is 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid is CCC(NC(=O)C(NC(=O)C(CC(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(CCc1ccccc1)Cc1ccccc1)C(C)(C)C)CC(=O)N1CCCC1)C1(C(=O)O)CCCC1)C(C)(C)C.
What is the InChIKey of 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is YGIBVSUAWHKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79N5O8/c1-11-41(51(4,5)6)54-48(63)45(53(50(65)66)28-18-19-29-53)56-46(61)39(34-42(60)58-30-20-21-31-58)33-40(59)44(52(7,8)9)55-47(62)43(35(2)3)57(10)49(64)38(32-37-24-16-13-17-25-37)27-26-36-22-14-12-15-23-36/h12-17,22-25,35,38-39,41,43-45H,11,18-21,26-34H2,1-10H3,(H,54,63)(H,55,62)(H,56,61)(H,65,66).
What are the key properties of 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 914.24 g/mol, XLogP of 7.15, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[[2-[(2-benzyl-4-phenylbutanoyl)-methylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)heptanoyl]amino]-2-(2,2-dimethylpentan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22211431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).