(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide

C30H42N2O2 — CID 100541149

IUPAC(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C30H42N2O2/c1-5-28(30(34)31-27-12-7-6-8-13-27)32(21-25-11-9-10-23(4)20-25)29(33)19-16-24-14-17-26(18-15-24)22(2)3/h9-11,14-15,17-18,20,22,27-28H,5-8,12-13,16,19,21H2,1-4H3,(H,31,34)/t28-/m0/s1
InChIKeyMDVHDENYVZVOOQ-NDEPHWFRSA-N
MW462.68 g/mol
LogP6.31
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide (PubChem CID 100541149) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
PubChem CID100541149
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C30H42N2O2/c1-5-28(30(34)31-27-12-7-6-8-13-27)32(21-25-11-9-10-23(4)20-25)29(33)19-16-24-14-17-26(18-15-24)22(2)3/h9-11,14-15,17-18,20,22,27-28H,5-8,12-13,16,19,21H2,1-4H3,(H,31,34)/t28-/m0/s1
InChIKeyMDVHDENYVZVOOQ-NDEPHWFRSA-N
XLogP6.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide with MolForge

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Related Compounds

(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100539853
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 132621715
(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100555708
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100537751
(2R)-N-cyclohexyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 100607646
N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132947792
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100546698
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636246
N-cyclopentyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132763943
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 132611390
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633685
2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide (CID 100541149) is (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?
The InChIKey is MDVHDENYVZVOOQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-5-28(30(34)31-27-12-7-6-8-13-27)32(21-25-11-9-10-23(4)20-25)29(33)19-16-24-14-17-26(18-15-24)22(2)3/h9-11,14-15,17-18,20,22,27-28H,5-8,12-13,16,19,21H2,1-4H3,(H,31,34)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide has a molecular weight of 462.68 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).