N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

C28H31ClN2O2 — CID 133220811

IUPACN-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C28H31ClN2O2/c1-3-21(2)30-28(33)26(18-22-12-6-4-7-13-22)31(20-24-16-10-11-17-25(24)29)27(32)19-23-14-8-5-9-15-23/h4-17,21,26H,3,18-20H2,1-2H3,(H,30,33)
InChIKeyBXOCUGREYKLUQU-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.44
Rot. Bonds10

About N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide

N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (PubChem CID 133220811) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
PubChem CID133220811
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC NameN-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C28H31ClN2O2/c1-3-21(2)30-28(33)26(18-22-12-6-4-7-13-22)31(20-24-16-10-11-17-25(24)29)27(32)19-23-14-8-5-9-15-23/h4-17,21,26H,3,18-20H2,1-2H3,(H,30,33)
InChIKeyBXOCUGREYKLUQU-UHFFFAOYSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100688197
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133221139
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259512
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133221141
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693779
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100800
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228744
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide (CID 133220811) is N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1.
What is the InChIKey of N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
The InChIKey is BXOCUGREYKLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-3-21(2)30-28(33)26(18-22-12-6-4-7-13-22)31(20-24-16-10-11-17-25(24)29)27(32)19-23-14-8-5-9-15-23/h4-17,21,26H,3,18-20H2,1-2H3,(H,30,33).
What are the key properties of N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133220811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).