(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H36N2O2 — CID 100591442

IUPAC(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C
InChIInChI=1S/C30H36N2O2/c1-4-5-19-31-30(34)28(20-25-15-7-6-8-16-25)32(22-27-18-12-10-14-24(27)3)29(33)21-26-17-11-9-13-23(26)2/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m1/s1
InChIKeyXLZVBFLJNIPMBA-MUUNZHRXSA-N
MW456.63 g/mol
LogP5.40
Rot. Bonds11

About (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100591442) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100591442
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C
InChIInChI=1S/C30H36N2O2/c1-4-5-19-31-30(34)28(20-25-15-7-6-8-16-25)32(22-27-18-12-10-14-24(27)3)29(33)21-26-17-11-9-13-23(26)2/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m1/s1
InChIKeyXLZVBFLJNIPMBA-MUUNZHRXSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585388
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680389
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
N-ethyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132610596
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133258988
N-butyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153058
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
(2R)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745793
(2S)-N-butyl-2-[(2-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100585599

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100591442) is (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)Cc1ccccc1C.
What is the InChIKey of (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is XLZVBFLJNIPMBA-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-4-5-19-31-30(34)28(20-25-15-7-6-8-16-25)32(22-27-18-12-10-14-24(27)3)29(33)21-26-17-11-9-13-23(26)2/h6-18,28H,4-5,19-22H2,1-3H3,(H,31,34)/t28-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 456.63 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100591442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).