N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

C27H38ClN3O4S — CID 125092022

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H38ClN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33)/t21-/m1/s1
InChIKeyMZGDAHNDVWKTAA-OAQYLSRUSA-N
MW536.14 g/mol
LogP4.84
Rot. Bonds10

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125092022) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125092022
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C27H38ClN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33)/t21-/m1/s1
InChIKeyMZGDAHNDVWKTAA-OAQYLSRUSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132731000
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734015
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 132727800
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
N-benzyl-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 132728239
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132748543
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132684547
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100703980
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100504519

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 125092022) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MZGDAHNDVWKTAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-19-10-15-24(17-20(19)2)31(36(7,34)35)16-8-9-25(32)30(18-22-11-13-23(28)14-12-22)21(3)26(33)29-27(4,5)6/h10-15,17,21H,8-9,16,18H2,1-7H3,(H,29,33)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125092022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).