(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O5 — CID 100626798

IUPAC(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H35ClN2O5/c1-4-5-14-32-30(35)28(16-22-10-7-6-8-11-22)33(20-23-12-9-13-24(31)15-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-13,15,17-19,28H,4-5,14,16,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyGFWADOBSPPSLAU-NDEPHWFRSA-N
MW539.07 g/mol
LogP5.29
Rot. Bonds14

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100626798) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100626798
Molecular FormulaC30H35ClN2O5
Molecular Weight539.07 g/mol
Exact Mass538.22
IUPAC Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C30H35ClN2O5/c1-4-5-14-32-30(35)28(16-22-10-7-6-8-11-22)33(20-23-12-9-13-24(31)15-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-13,15,17-19,28H,4-5,14,16,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyGFWADOBSPPSLAU-NDEPHWFRSA-N
XLogP5.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622764
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207248
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132618891
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133219721
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232320
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100641369
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678122
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100626798) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is GFWADOBSPPSLAU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-4-5-14-32-30(35)28(16-22-10-7-6-8-11-22)33(20-23-12-9-13-24(31)15-23)29(34)21-38-27-18-25(36-2)17-26(19-27)37-3/h6-13,15,17-19,28H,4-5,14,16,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 539.07 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100626798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).