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

C31H37Cl2N3O4S — CID 133259901

IUPACN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-4-23(2)34-31(38)29(21-24-12-7-5-8-13-24)35(22-25-17-18-27(32)28(33)20-25)30(37)16-11-19-36(41(3,39)40)26-14-9-6-10-15-26/h5-10,12-15,17-18,20,23,29H,4,11,16,19,21-22H2,1-3H3,(H,34,38)
InChIKeyCNLKPXWTGFPXHR-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.09
Rot. Bonds14

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

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 133259901) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID133259901
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-4-23(2)34-31(38)29(21-24-12-7-5-8-13-24)35(22-25-17-18-27(32)28(33)20-25)30(37)16-11-19-36(41(3,39)40)26-14-9-6-10-15-26/h5-10,12-15,17-18,20,23,29H,4,11,16,19,21-22H2,1-3H3,(H,34,38)
InChIKeyCNLKPXWTGFPXHR-UHFFFAOYSA-N
XLogP6.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125105169
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125100104
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133259867
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111879
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125107546
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125092425
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-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 125102709
2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132736587
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125099251
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-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 133259901) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is CNLKPXWTGFPXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-4-23(2)34-31(38)29(21-24-12-7-5-8-13-24)35(22-25-17-18-27(32)28(33)20-25)30(37)16-11-19-36(41(3,39)40)26-14-9-6-10-15-26/h5-10,12-15,17-18,20,23,29H,4,11,16,19,21-22H2,1-3H3,(H,34,38).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 618.63 g/mol, XLogP of 6.09, 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]-N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133259901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).