(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C34H41N3O5 — CID 10144633

IUPAC(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C34H41N3O5/c1-34(2,3)27-10-7-11-28(20-27)36-33(42)37(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(39)35-21-30(38)32(40)41/h7,10-20,24,30,38H,4-6,8-9,21-22H2,1-3H3,(H,35,39)(H,36,42)(H,40,41)/t30-/m1/s1
InChIKeyAKFRCBAYXPRXSG-SSEXGKCCSA-N
MW571.72 g/mol
LogP6.45
Rot. Bonds9

About (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10144633) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10144633
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C34H41N3O5/c1-34(2,3)27-10-7-11-28(20-27)36-33(42)37(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(39)35-21-30(38)32(40)41/h7,10-20,24,30,38H,4-6,8-9,21-22H2,1-3H3,(H,35,39)(H,36,42)(H,40,41)/t30-/m1/s1
InChIKeyAKFRCBAYXPRXSG-SSEXGKCCSA-N
XLogP6.45
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10144633) is (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1cccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is AKFRCBAYXPRXSG-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-34(2,3)27-10-7-11-28(20-27)36-33(42)37(29-18-16-25(17-19-29)24-8-5-4-6-9-24)22-23-12-14-26(15-13-23)31(39)35-21-30(38)32(40)41/h7,10-20,24,30,38H,4-6,8-9,21-22H2,1-3H3,(H,35,39)(H,36,42)(H,40,41)/t30-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 571.72 g/mol, XLogP of 6.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[(3-tert-butylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10144633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).