N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide

C31H38ClN3O4S — CID 125102709

IUPACN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-4-24(2)33-31(37)29(22-25-12-7-5-8-13-25)34(23-26-14-9-6-10-15-26)30(36)16-11-21-35(40(3,38)39)28-19-17-27(32)18-20-28/h5-10,12-15,17-20,24,29H,4,11,16,21-23H2,1-3H3,(H,33,37)/t24-,29-/m0/s1
InChIKeyIRHRJAMPISVIMK-OUTSHDOLSA-N
MW584.18 g/mol
LogP5.44
Rot. Bonds14

About N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide

N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide (PubChem CID 125102709) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
PubChem CID125102709
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC NameN-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-4-24(2)33-31(37)29(22-25-12-7-5-8-13-25)34(23-26-14-9-6-10-15-26)30(36)16-11-21-35(40(3,38)39)28-19-17-27(32)18-20-28/h5-10,12-15,17-20,24,29H,4,11,16,21-23H2,1-3H3,(H,33,37)/t24-,29-/m0/s1
InChIKeyIRHRJAMPISVIMK-OUTSHDOLSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125108441
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125098077
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133228369
N-benzyl-4-(4-chloro-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195393
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133233786
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106988
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133227034
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133219709
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125099252
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125099250

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide (CID 125102709) is N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide?
The InChIKey is IRHRJAMPISVIMK-OUTSHDOLSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-4-24(2)33-31(37)29(22-25-12-7-5-8-13-25)34(23-26-14-9-6-10-15-26)30(36)16-11-21-35(40(3,38)39)28-19-17-27(32)18-20-28/h5-10,12-15,17-20,24,29H,4,11,16,21-23H2,1-3H3,(H,33,37)/t24-,29-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125102709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).