2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide

C35H36ClN3O3 — CID 161367955

IUPAC2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
SMILESCCC(=O)C[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CNC(C)(C)c3ccc(C)cc3)o2)ccc1Cl
InChIInChI=1S/C35H36ClN3O3/c1-5-29(40)20-28(18-24-8-10-25(21-37)11-9-24)39-34(41)31-19-26(12-16-32(31)36)33-17-15-30(42-33)22-38-35(3,4)27-13-6-23(2)7-14-27/h6-17,19,28,38H,5,18,20,22H2,1-4H3,(H,39,41)/t28-/m1/s1
InChIKeyVQBKKJBWHDVGRP-MUUNZHRXSA-N
MW582.14 g/mol
LogP7.52
Rot. Bonds12

About 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (PubChem CID 161367955) has the molecular formula C35H36ClN3O3 and a molecular weight of 582.14 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
PubChem CID161367955
Molecular FormulaC35H36ClN3O3
Molecular Weight582.14 g/mol
Exact Mass581.24
IUPAC Name2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
SMILESCCC(=O)C[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CNC(C)(C)c3ccc(C)cc3)o2)ccc1Cl
InChIInChI=1S/C35H36ClN3O3/c1-5-29(40)20-28(18-24-8-10-25(21-37)11-9-24)39-34(41)31-19-26(12-16-32(31)36)33-17-15-30(42-33)22-38-35(3,4)27-13-6-23(2)7-14-27/h6-17,19,28,38H,5,18,20,22H2,1-4H3,(H,39,41)/t28-/m1/s1
InChIKeyVQBKKJBWHDVGRP-MUUNZHRXSA-N
XLogP7.52
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.14
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (CID 161367955) is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is CCC(=O)C[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CNC(C)(C)c3ccc(C)cc3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The InChIKey is VQBKKJBWHDVGRP-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H36ClN3O3/c1-5-29(40)20-28(18-24-8-10-25(21-37)11-9-24)39-34(41)31-19-26(12-16-32(31)36)33-17-15-30(42-33)22-38-35(3,4)27-13-6-23(2)7-14-27/h6-17,19,28,38H,5,18,20,22H2,1-4H3,(H,39,41)/t28-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide has a molecular weight of 582.14 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 161367955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).