(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H35ClN2O2S — CID 100591867

IUPAC(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O2S/c1-3-4-18-32-30(35)28(21-24-10-6-5-7-11-24)33(22-25-12-8-9-23(2)20-25)29(34)17-19-36-27-15-13-26(31)14-16-27/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35)/t28-/m1/s1
InChIKeyYFYQVYDLKDJNCU-MUUNZHRXSA-N
MW523.14 g/mol
LogP6.69
Rot. Bonds13

About (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100591867) has the molecular formula C30H35ClN2O2S and a molecular weight of 523.14 g/mol. Its IUPAC name is (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100591867
Molecular FormulaC30H35ClN2O2S
Molecular Weight523.14 g/mol
Exact Mass522.21
IUPAC Name(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C30H35ClN2O2S/c1-3-4-18-32-30(35)28(21-24-10-6-5-7-11-24)33(22-25-12-8-9-23(2)20-25)29(34)17-19-36-27-15-13-26(31)14-16-27/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35)/t28-/m1/s1
InChIKeyYFYQVYDLKDJNCU-MUUNZHRXSA-N
XLogP6.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.14
LogP ≤ 56.69
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-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(3-methylphenyl)methyl]butanamide
CID 133227713
2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133152410
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100591867) is (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is YFYQVYDLKDJNCU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35ClN2O2S/c1-3-4-18-32-30(35)28(21-24-10-6-5-7-11-24)33(22-25-12-8-9-23(2)20-25)29(34)17-19-36-27-15-13-26(31)14-16-27/h5-16,20,28H,3-4,17-19,21-22H2,1-2H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 523.14 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100591867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).