(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H39ClN2O4 — CID 100505649

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C32H39ClN2O4/c1-5-38-29-18-14-25(21-30(29)39-6-2)15-19-31(36)35(22-26-12-16-27(33)17-13-26)28(32(37)34-23(3)4)20-24-10-8-7-9-11-24/h7-14,16-18,21,23,28H,5-6,15,19-20,22H2,1-4H3,(H,34,37)/t28-/m0/s1
InChIKeyRJQOFXCBFCPMME-NDEPHWFRSA-N
MW551.13 g/mol
LogP6.23
Rot. Bonds14

About (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100505649) has the molecular formula C32H39ClN2O4 and a molecular weight of 551.13 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100505649
Molecular FormulaC32H39ClN2O4
Molecular Weight551.13 g/mol
Exact Mass550.26
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C32H39ClN2O4/c1-5-38-29-18-14-25(21-30(29)39-6-2)15-19-31(36)35(22-26-12-16-27(33)17-13-26)28(32(37)34-23(3)4)20-24-10-8-7-9-11-24/h7-14,16-18,21,23,28H,5-6,15,19-20,22H2,1-4H3,(H,34,37)/t28-/m0/s1
InChIKeyRJQOFXCBFCPMME-NDEPHWFRSA-N
XLogP6.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257545
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
2-[(4-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133265472
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132622484
2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 132678168
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100505649) is (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1OCC.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is RJQOFXCBFCPMME-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39ClN2O4/c1-5-38-29-18-14-25(21-30(29)39-6-2)15-19-31(36)35(22-26-12-16-27(33)17-13-26)28(32(37)34-23(3)4)20-24-10-8-7-9-11-24/h7-14,16-18,21,23,28H,5-6,15,19-20,22H2,1-4H3,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 551.13 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100505649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).