(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C30H36N2O4 — CID 100712142

IUPAC(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C30H36N2O4/c1-4-5-18-31-30(34)28(20-23-10-7-6-8-11-23)32(22-25-12-9-13-27(19-25)36-3)29(33)21-24-14-16-26(35-2)17-15-24/h6-17,19,28H,4-5,18,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyUMRMCOKWOKPBTO-NDEPHWFRSA-N
MW488.63 g/mol
LogP4.80
Rot. Bonds13

About (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100712142) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100712142
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C30H36N2O4/c1-4-5-18-31-30(34)28(20-23-10-7-6-8-11-23)32(22-25-12-9-13-27(19-25)36-3)29(33)21-24-14-16-26(35-2)17-15-24/h6-17,19,28H,4-5,18,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1
InChIKeyUMRMCOKWOKPBTO-NDEPHWFRSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670203
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133206922
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245
N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133232014
2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133201157
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132664125
(2S)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100610257
2-[(4-methoxyphenyl)methyl-propanoylamino]-N-pentyl-3-phenylpropanamide
CID 133240945
(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521771
2-[[2-(2-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201219

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100712142) is (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is UMRMCOKWOKPBTO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-4-5-18-31-30(34)28(20-23-10-7-6-8-11-23)32(22-25-12-9-13-27(19-25)36-3)29(33)21-24-14-16-26(35-2)17-15-24/h6-17,19,28H,4-5,18,20-22H2,1-3H3,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 488.63 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100712142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).