N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C27H29ClN2O2S — CID 100664643

IUPACN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-29-27(32)25(19-21-9-4-2-5-10-21)30(20-22-11-6-3-7-12-22)26(31)13-8-18-33-24-16-14-23(28)15-17-24/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyNYCBDKBAGFOJFD-RUZDIDTESA-N
MW481.06 g/mol
LogP5.60
Rot. Bonds11

About N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100664643) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100664643
Molecular FormulaC27H29ClN2O2S
Molecular Weight481.06 g/mol
Exact Mass480.16
IUPAC NameN-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2S/c1-29-27(32)25(19-21-9-4-2-5-10-21)30(20-22-11-6-3-7-12-22)26(31)13-8-18-33-24-16-14-23(28)15-17-24/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyNYCBDKBAGFOJFD-RUZDIDTESA-N
XLogP5.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.60
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

2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132617396
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132619582
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630841
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133193159
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
CID 132669876

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100664643) is N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is NYCBDKBAGFOJFD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c1-29-27(32)25(19-21-9-4-2-5-10-21)30(20-22-11-6-3-7-12-22)26(31)13-8-18-33-24-16-14-23(28)15-17-24/h2-7,9-12,14-17,25H,8,13,18-20H2,1H3,(H,29,32)/t25-/m1/s1.
What are the key properties of N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 481.06 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100664643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).