(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

C42H51F4N3O4 — CID 176789143

IUPAC(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
SMILESCc1cc(F)cc(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/C42H51F4N3O4/c1-24(2)16-37(49-23-34(35(21-38(49)50)42(44,45)46)27-12-14-48(15-13-27)31-9-5-6-10-31)41(53)47-36(22-39(51)52)29-19-28-8-7-11-32(28)33(20-29)40-25(3)17-30(43)18-26(40)4/h17-21,23-24,27,31,36-37H,5-16,22H2,1-4H3,(H,47,53)(H,51,52)/t36-,37+/m1/s1
InChIKeyVDOZUEMLYRKGMZ-AARKOHAPSA-N
MW737.88 g/mol
LogP8.82
Rot. Bonds11

About (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

(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 (PubChem CID 176789143) has the molecular formula C42H51F4N3O4 and a molecular weight of 737.88 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-(4-fluoro-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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID176789143
Molecular FormulaC42H51F4N3O4
Molecular Weight737.88 g/mol
Exact Mass737.38
IUPAC Name(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
SMILESCc1cc(F)cc(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/C42H51F4N3O4/c1-24(2)16-37(49-23-34(35(21-38(49)50)42(44,45)46)27-12-14-48(15-13-27)31-9-5-6-10-31)41(53)47-36(22-39(51)52)29-19-28-8-7-11-32(28)33(20-29)40-25(3)17-30(43)18-26(40)4/h17-21,23-24,27,31,36-37H,5-16,22H2,1-4H3,(H,47,53)(H,51,52)/t36-,37+/m1/s1
InChIKeyVDOZUEMLYRKGMZ-AARKOHAPSA-N
XLogP8.82
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.88
LogP ≤ 58.82
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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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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-(4-fluoro-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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 176789143) is (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.
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-(4-fluoro-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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1cc(F)cc(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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is VDOZUEMLYRKGMZ-AARKOHAPSA-N. The full InChI is InChI=1S/C42H51F4N3O4/c1-24(2)16-37(49-23-34(35(21-38(49)50)42(44,45)46)27-12-14-48(15-13-27)31-9-5-6-10-31)41(53)47-36(22-39(51)52)29-19-28-8-7-11-32(28)33(20-29)40-25(3)17-30(43)18-26(40)4/h17-21,23-24,27,31,36-37H,5-16,22H2,1-4H3,(H,47,53)(H,51,52)/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-(4-fluoro-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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 737.88 g/mol, XLogP of 8.82, 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-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 176789143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).