(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H34N2O3 — CID 100745833

IUPAC(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H34N2O3/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyGXJYGNSYWVXUDK-HHHXNRCGSA-N
MW458.60 g/mol
LogP4.79
Rot. Bonds11

About (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100745833) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100745833
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H34N2O3/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyGXJYGNSYWVXUDK-HHHXNRCGSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100745833) is (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is GXJYGNSYWVXUDK-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-22(2)19-30-29(33)27(18-24-12-6-4-7-13-24)31(20-25-14-10-11-23(3)17-25)28(32)21-34-26-15-8-5-9-16-26/h4-17,22,27H,18-21H2,1-3H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 458.60 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).