N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H34BrClN2O2S — CID 100527861

IUPACN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C31H34BrClN2O2S/c32-25-14-12-24(13-15-25)22-35(30(36)11-6-20-38-28-18-16-26(33)17-19-28)29(21-23-7-2-1-3-8-23)31(37)34-27-9-4-5-10-27/h1-3,7-8,12-19,27,29H,4-6,9-11,20-22H2,(H,34,37)/t29-/m0/s1
InChIKeyUAFFNRWLRZMHED-LJAQVGFWSA-N
MW614.05 g/mol
LogP7.67
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100527861) has the molecular formula C31H34BrClN2O2S and a molecular weight of 614.05 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100527861
Molecular FormulaC31H34BrClN2O2S
Molecular Weight614.05 g/mol
Exact Mass612.12
IUPAC NameN-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C31H34BrClN2O2S/c32-25-14-12-24(13-15-25)22-35(30(36)11-6-20-38-28-18-16-26(33)17-19-28)29(21-23-7-2-1-3-8-23)31(37)34-27-9-4-5-10-27/h1-3,7-8,12-19,27,29H,4-6,9-11,20-22H2,(H,34,37)/t29-/m0/s1
InChIKeyUAFFNRWLRZMHED-LJAQVGFWSA-N
XLogP7.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.05
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523724
N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133247768
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630841
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252435
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133253774
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2S)-2-[(4-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523701
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100527861) is N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is UAFFNRWLRZMHED-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34BrClN2O2S/c32-25-14-12-24(13-15-25)22-35(30(36)11-6-20-38-28-18-16-26(33)17-19-28)29(21-23-7-2-1-3-8-23)31(37)34-27-9-4-5-10-27/h1-3,7-8,12-19,27,29H,4-6,9-11,20-22H2,(H,34,37)/t29-/m0/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 614.05 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).