(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide

C23H27Cl2N3O2 — CID 56663268

IUPAC(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1
InChIKeyWARQBAZBLABDHF-BPGUCPLFSA-N
MW448.39 g/mol
LogP3.52
Rot. Bonds7

About (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide

(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide (PubChem CID 56663268) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
PubChem CID56663268
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1
InChIKeyWARQBAZBLABDHF-BPGUCPLFSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 85169
(D)-Phe-(D)-Phe-NH2
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(L)-Phe-(D)-Phe-NH2
CID 7088460
N-[2-(4-chlorophenyl)ethyl]-N'-isopropylethanediamide
CID 2290457
(D)-Phe-(L)-Phe-NH2
CID 7088456
Dipeptidyl nitrile inhibitor, 5
CID 44224115
Dipeptidyl nitrile inhibitor, 6
CID 44224116
2-[3-(4-Chloro-phenyl)-propyl]-N*1*-(2-cyclohexyl-1-phenethylcarbamoyl-ethyl)-N*4*-hydroxy-succinamide
CID 9941371
(2R)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 54584254
N-[(2R)-1-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 54586172
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide
CID 56670128
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56676958

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide (CID 56663268) is (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide is O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1.
What is the InChIKey of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The InChIKey is WARQBAZBLABDHF-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1.
What are the key properties of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide has a molecular weight of 448.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 56663268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).