(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

C42H52F3N3O4 — CID 176789930

IUPAC(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2
InChIInChI=1S/C42H52F3N3O4/c1-25(2)19-37(48-24-34(35(22-38(48)49)42(43,44)45)28-15-17-47(18-16-28)31-12-5-6-13-31)41(52)46-36(23-39(50)51)30-20-29-11-8-14-32(29)33(21-30)40-26(3)9-7-10-27(40)4/h7,9-10,20-22,24-25,28,31,36-37H,5-6,8,11-19,23H2,1-4H3,(H,46,52)(H,50,51)/t36-,37+/m1/s1
InChIKeyHDLBSVLAYZZYLQ-AARKOHAPSA-N
MW719.89 g/mol
LogP8.68
Rot. Bonds11

About (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 176789930) has the molecular formula C42H52F3N3O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID176789930
Molecular FormulaC42H52F3N3O4
Molecular Weight719.89 g/mol
Exact Mass719.39
IUPAC Name(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2
InChIInChI=1S/C42H52F3N3O4/c1-25(2)19-37(48-24-34(35(22-38(48)49)42(43,44)45)28-15-17-47(18-16-28)31-12-5-6-13-31)41(52)46-36(23-39(50)51)30-20-29-11-8-14-32(29)33(21-30)40-26(3)9-7-10-27(40)4/h7,9-10,20-22,24-25,28,31,36-37H,5-6,8,11-19,23H2,1-4H3,(H,46,52)(H,50,51)/t36-,37+/m1/s1
InChIKeyHDLBSVLAYZZYLQ-AARKOHAPSA-N
XLogP8.68
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Related Compounds

(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789143
(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789032
(3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid
CID 176789644
3-[[2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176788802
(3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
CID 176789612
(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789602
(3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176789237
(3R)-3-[[(2R)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
CID 176789225
(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789286
(3R)-3-[3-ethynyl-2,6-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176789105
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2-methyl-1,3-dioxoisoindol-5-yl]propanoic acid
CID 176789540
(3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
CID 176788738

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 176789930) is (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)cc2c1CCC2.
What is the InChIKey of (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is HDLBSVLAYZZYLQ-AARKOHAPSA-N. The full InChI is InChI=1S/C42H52F3N3O4/c1-25(2)19-37(48-24-34(35(22-38(48)49)42(43,44)45)28-15-17-47(18-16-28)31-12-5-6-13-31)41(52)46-36(23-39(50)51)30-20-29-11-8-14-32(29)33(21-30)40-26(3)9-7-10-27(40)4/h7,9-10,20-22,24-25,28,31,36-37H,5-6,8,11-19,23H2,1-4H3,(H,46,52)(H,50,51)/t36-,37+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 719.89 g/mol, XLogP of 8.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 176789930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).