(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C29H30F2N2O2 — CID 100513550

IUPAC(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O2/c30-24-16-14-22(15-17-24)19-28(34)33(20-23-10-4-7-13-26(23)31)27(18-21-8-2-1-3-9-21)29(35)32-25-11-5-6-12-25/h1-4,7-10,13-17,25,27H,5-6,11-12,18-20H2,(H,32,35)/t27-/m0/s1
InChIKeyYRDALVHWPIJOSO-MHZLTWQESA-N
MW476.57 g/mol
LogP5.21
Rot. Bonds9

About (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100513550) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100513550
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C29H30F2N2O2/c30-24-16-14-22(15-17-24)19-28(34)33(20-23-10-4-7-13-26(23)31)27(18-21-8-2-1-3-9-21)29(35)32-25-11-5-6-12-25/h1-4,7-10,13-17,25,27H,5-6,11-12,18-20H2,(H,32,35)/t27-/m0/s1
InChIKeyYRDALVHWPIJOSO-MHZLTWQESA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252797
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100641019
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100649113
(2R)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100610495
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100513700
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 (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100513550) is (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is YRDALVHWPIJOSO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30F2N2O2/c30-24-16-14-22(15-17-24)19-28(34)33(20-23-10-4-7-13-26(23)31)27(18-21-8-2-1-3-9-21)29(35)32-25-11-5-6-12-25/h1-4,7-10,13-17,25,27H,5-6,11-12,18-20H2,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 476.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100513550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).