(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C32H37FN2O4 — CID 100512762

IUPAC(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C32H37FN2O4/c1-38-29-18-16-24(21-30(29)39-2)17-19-31(36)35(22-25-12-6-9-15-27(25)33)28(20-23-10-4-3-5-11-23)32(37)34-26-13-7-8-14-26/h3-6,9-12,15-16,18,21,26,28H,7-8,13-14,17,19-20,22H2,1-2H3,(H,34,37)/t28-/m1/s1
InChIKeyMBMARPXHAOMMTC-MUUNZHRXSA-N
MW532.66 g/mol
LogP5.47
Rot. Bonds12

About (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100512762) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100512762
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C32H37FN2O4/c1-38-29-18-16-24(21-30(29)39-2)17-19-31(36)35(22-25-12-6-9-15-27(25)33)28(20-23-10-4-3-5-11-23)32(37)34-26-13-7-8-14-26/h3-6,9-12,15-16,18,21,26,28H,7-8,13-14,17,19-20,22H2,1-2H3,(H,34,37)/t28-/m1/s1
InChIKeyMBMARPXHAOMMTC-MUUNZHRXSA-N
XLogP5.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100620889
(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594011
2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177166
(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100511702
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100511723
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
(2R)-N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100611591
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069321
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100612281

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100512762) is (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1OC.
What is the InChIKey of (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MBMARPXHAOMMTC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-38-29-18-16-24(21-30(29)39-2)17-19-31(36)35(22-25-12-6-9-15-27(25)33)28(20-23-10-4-3-5-11-23)32(37)34-26-13-7-8-14-26/h3-6,9-12,15-16,18,21,26,28H,7-8,13-14,17,19-20,22H2,1-2H3,(H,34,37)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 532.66 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100512762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).