(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide

C24H32ClN3O3 — CID 165160079

IUPAC(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NC(C)C)cc1Cl
InChIInChI=1S/C24H32ClN3O3/c1-16(2)27-21(12-10-18-8-6-5-7-9-18)24(30)28-17(3)23(29)26-15-19-11-13-22(31-4)20(25)14-19/h5-9,11,13-14,16-17,21,27H,10,12,15H2,1-4H3,(H,26,29)(H,28,30)/t17-,21+/m0/s1
InChIKeyKHUMGWVTNIPPJJ-LAUBAEHRSA-N
MW445.99 g/mol
LogP3.47
Rot. Bonds11

About (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide

(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide (PubChem CID 165160079) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
PubChem CID165160079
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Name(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NC(C)C)cc1Cl
InChIInChI=1S/C24H32ClN3O3/c1-16(2)27-21(12-10-18-8-6-5-7-9-18)24(30)28-17(3)23(29)26-15-19-11-13-22(31-4)20(25)14-19/h5-9,11,13-14,16-17,21,27H,10,12,15H2,1-4H3,(H,26,29)(H,28,30)/t17-,21+/m0/s1
InChIKeyKHUMGWVTNIPPJJ-LAUBAEHRSA-N
XLogP3.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide 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

2-chloro-N-[1-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 55381424
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175129810
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
4-phenyl-2-(propan-2-ylamino)butanamide
CID 62881281

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide (CID 165160079) is (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide is COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NC(C)C)cc1Cl.
What is the InChIKey of (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide?
The InChIKey is KHUMGWVTNIPPJJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-16(2)27-21(12-10-18-8-6-5-7-9-18)24(30)28-17(3)23(29)26-15-19-11-13-22(31-4)20(25)14-19/h5-9,11,13-14,16-17,21,27H,10,12,15H2,1-4H3,(H,26,29)(H,28,30)/t17-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide?
(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide has a molecular weight of 445.99 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 165160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).