N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H35ClN2O2S — CID 133227416

IUPACN-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C30H35ClN2O2S/c1-4-23(3)32-30(35)28(18-24-12-6-5-7-13-24)33(19-25-14-10-11-22(2)17-25)29(34)21-36-20-26-15-8-9-16-27(26)31/h5-17,23,28H,4,18-21H2,1-3H3,(H,32,35)
InChIKeyPBEBKSVMNLFLAL-UHFFFAOYSA-N
MW523.14 g/mol
LogP6.44
Rot. Bonds12

About N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227416) has the molecular formula C30H35ClN2O2S and a molecular weight of 523.14 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227416
Molecular FormulaC30H35ClN2O2S
Molecular Weight523.14 g/mol
Exact Mass522.21
IUPAC NameN-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C30H35ClN2O2S/c1-4-23(3)32-30(35)28(18-24-12-6-5-7-13-24)33(19-25-14-10-11-22(2)17-25)29(34)21-36-20-26-15-8-9-16-27(26)31/h5-17,23,28H,4,18-21H2,1-3H3,(H,32,35)
InChIKeyPBEBKSVMNLFLAL-UHFFFAOYSA-N
XLogP6.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.14
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227716
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227734
(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641231
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259640
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133259639
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677923
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176250
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132620533
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150736
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133220782
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226746

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227416) is N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PBEBKSVMNLFLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2S/c1-4-23(3)32-30(35)28(18-24-12-6-5-7-13-24)33(19-25-14-10-11-22(2)17-25)29(34)21-36-20-26-15-8-9-16-27(26)31/h5-17,23,28H,4,18-21H2,1-3H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 523.14 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).