N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

C32H40ClN3O4S — CID 133227353

IUPACN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(21-26-14-7-6-8-15-26)35(23-27-16-10-9-13-24(27)2)31(37)19-12-20-36(41(4,39)40)29-18-11-17-28(33)22-29/h6-11,13-18,22,25,30H,5,12,19-21,23H2,1-4H3,(H,34,38)
InChIKeyHJMDVAXYUCBQMG-UHFFFAOYSA-N
MW598.21 g/mol
LogP5.75
Rot. Bonds14

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 133227353) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
PubChem CID133227353
Molecular FormulaC32H40ClN3O4S
Molecular Weight598.21 g/mol
Exact Mass597.24
IUPAC NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(21-26-14-7-6-8-15-26)35(23-27-16-10-9-13-24(27)2)31(37)19-12-20-36(41(4,39)40)29-18-11-17-28(33)22-29/h6-11,13-18,22,25,30H,5,12,19-21,23H2,1-4H3,(H,34,38)
InChIKeyHJMDVAXYUCBQMG-UHFFFAOYSA-N
XLogP5.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664536
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 133259573
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133260255
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125107594
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125094111
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125111106
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125097815
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125094734
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125109417
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100696474
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125101087
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 125100144

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide (CID 133227353) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is HJMDVAXYUCBQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(21-26-14-7-6-8-15-26)35(23-27-16-10-9-13-24(27)2)31(37)19-12-20-36(41(4,39)40)29-18-11-17-28(33)22-29/h6-11,13-18,22,25,30H,5,12,19-21,23H2,1-4H3,(H,34,38).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133227353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).