4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide

C23H30N2O2S — CID 73081829

IUPAC4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1S)CC(C)C
InChIInChI=1S/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyGHRJWXDBCCXKGI-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.65
Rot. Bonds9

About 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide

4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide (PubChem CID 73081829) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
PubChem CID73081829
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1S)CC(C)C
InChIInChI=1S/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyGHRJWXDBCCXKGI-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 87854664
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
N'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide?
The IUPAC name of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide (CID 73081829) is 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide.
What is the SMILES notation for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide?
The canonical SMILES for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide is CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1S)CC(C)C.
What is the InChIKey of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide?
The InChIKey is GHRJWXDBCCXKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide?
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide has a molecular weight of 398.57 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide is sourced from PubChem (CID 73081829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).