N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

C24H31ClN2O2S — CID 100522913

IUPACN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2S/c1-4-18(2)26-24(29)19(3)27(17-20-9-6-5-7-10-20)23(28)11-8-16-30-22-14-12-21(25)13-15-22/h5-7,9-10,12-15,18-19H,4,8,11,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyROATZHALIGLKBH-OALUTQOASA-N
MW447.04 g/mol
LogP5.54
Rot. Bonds11

About N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide

N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 100522913) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID100522913
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC NameN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O2S/c1-4-18(2)26-24(29)19(3)27(17-20-9-6-5-7-10-20)23(28)11-8-16-30-22-14-12-21(25)13-15-22/h5-7,9-10,12-15,18-19H,4,8,11,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyROATZHALIGLKBH-OALUTQOASA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.54
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

(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516300
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 100559319
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 100623031
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-methylphenyl)methyl]butanamide
CID 100531529
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide (CID 100522913) is N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is ROATZHALIGLKBH-OALUTQOASA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-4-18(2)26-24(29)19(3)27(17-20-9-6-5-7-10-20)23(28)11-8-16-30-22-14-12-21(25)13-15-22/h5-7,9-10,12-15,18-19H,4,8,11,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide?
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 447.04 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 100522913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).