3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide

C36H41N3O4 — CID 68727632

IUPAC3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cccc(C(=O)NCCc3ccc(C)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C36H41N3O4/c1-26-12-14-27(15-13-26)21-23-38-34(41)29-8-7-9-30(24-29)35(42)39-36(2,31-10-5-4-6-11-31)33(40)25-37-22-20-28-16-18-32(43-3)19-17-28/h4-19,24,33,37,40H,20-23,25H2,1-3H3,(H,38,41)(H,39,42)/t33-,36+/m1/s1
InChIKeyDKIXKFJNVZERQP-ILFWFZRHSA-N
MW579.74 g/mol
LogP4.81
Rot. Bonds14

About 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 68727632) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide
PubChem CID68727632
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Name3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cccc(C(=O)NCCc3ccc(C)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C36H41N3O4/c1-26-12-14-27(15-13-26)21-23-38-34(41)29-8-7-9-30(24-29)35(42)39-36(2,31-10-5-4-6-11-31)33(40)25-37-22-20-28-16-18-32(43-3)19-17-28/h4-19,24,33,37,40H,20-23,25H2,1-3H3,(H,38,41)(H,39,42)/t33-,36+/m1/s1
InChIKeyDKIXKFJNVZERQP-ILFWFZRHSA-N
XLogP4.81
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(3-methoxyphenyl)ethyl]-5-methylbenzene-1,3-dicarboxamide
CID 68727909
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448889
1-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280660
1-N-[2-(4-fluorophenyl)ethyl]-3-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055448
N-[2-[4-[(2R,3S)-2,3-dihydroxy-3-methyl-4-oxobutoxy]phenyl]ethyl]benzamide
CID 162820279
3-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055517
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-(4-methylphenyl)propanamide
CID 113198054

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide (CID 68727632) is 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide is COc1ccc(CCNC[C@@H](O)[C@@](C)(NC(=O)c2cccc(C(=O)NCCc3ccc(C)cc3)c2)c2ccccc2)cc1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is DKIXKFJNVZERQP-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-26-12-14-27(15-13-26)21-23-38-34(41)29-8-7-9-30(24-29)35(42)39-36(2,31-10-5-4-6-11-31)33(40)25-37-22-20-28-16-18-32(43-3)19-17-28/h4-19,24,33,37,40H,20-23,25H2,1-3H3,(H,38,41)(H,39,42)/t33-,36+/m1/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 579.74 g/mol, XLogP of 4.81, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]-2-phenylbutan-2-yl]-1-N-[2-(4-methylphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68727632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).