1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

C33H36N4O4 — CID 59570195

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3cccnc3)c2)c1
InChIInChI=1S/C33H36N4O4/c1-37(23-26-12-8-16-34-21-26)33(40)28-14-7-13-27(19-28)32(39)36-30(18-24-9-4-3-5-10-24)31(38)22-35-20-25-11-6-15-29(17-25)41-2/h3-17,19,21,30-31,35,38H,18,20,22-23H2,1-2H3,(H,36,39)/t30-,31+/m0/s1
InChIKeyPRBSZBNCDWDVAI-IOWSJCHKSA-N
MW552.68 g/mol
LogP3.85
Rot. Bonds13

About 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 59570195) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID59570195
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3cccnc3)c2)c1
InChIInChI=1S/C33H36N4O4/c1-37(23-26-12-8-16-34-21-26)33(40)28-14-7-13-27(19-28)32(39)36-30(18-24-9-4-3-5-10-24)31(38)22-35-20-25-11-6-15-29(17-25)41-2/h3-17,19,21,30-31,35,38H,18,20,22-23H2,1-2H3,(H,36,39)/t30-,31+/m0/s1
InChIKeyPRBSZBNCDWDVAI-IOWSJCHKSA-N
XLogP3.85
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide (CID 59570195) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3cccnc3)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is PRBSZBNCDWDVAI-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-37(23-26-12-8-16-34-21-26)33(40)28-14-7-13-27(19-28)32(39)36-30(18-24-9-4-3-5-10-24)31(38)22-35-20-25-11-6-15-29(17-25)41-2/h3-17,19,21,30-31,35,38H,18,20,22-23H2,1-2H3,(H,36,39)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).