(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide

C25H34N2O3 — CID 100501439

IUPAC(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3/c1-6-23(25(29)26-16-18(2)3)27(17-21-8-7-9-22(14-21)30-5)24(28)15-20-12-10-19(4)11-13-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyDISQNZLUPOSSGZ-QHCPKHFHSA-N
MW410.56 g/mol
LogP4.13
Rot. Bonds10

About (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100501439) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100501439
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3/c1-6-23(25(29)26-16-18(2)3)27(17-21-8-7-9-22(14-21)30-5)24(28)15-20-12-10-19(4)11-13-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyDISQNZLUPOSSGZ-QHCPKHFHSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501428
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
(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100502264
2-[benzyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132702861
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132718723
(2R)-2-[(4-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)butanamide
CID 100502820
2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132704405
(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100502431
2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133201157
2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132660404
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylbutanamide
CID 132703131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 100501439) is (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is DISQNZLUPOSSGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-23(25(29)26-16-18(2)3)27(17-21-8-7-9-22(14-21)30-5)24(28)15-20-12-10-19(4)11-13-20/h7-14,18,23H,6,15-17H2,1-5H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 410.56 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100501439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).