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

C26H36ClN3O4S — CID 125091373

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-19-12-7-10-15-23(19)30(35(6,33)34)17-11-16-24(31)29(18-21-13-8-9-14-22(21)27)20(2)25(32)28-26(3,4)5/h7-10,12-15,20H,11,16-18H2,1-6H3,(H,28,32)/t20-/m1/s1
InChIKeyMJCUXBNPOXGSCZ-HXUWFJFHSA-N
MW522.11 g/mol
LogP4.53
Rot. Bonds10

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

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125091373) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125091373
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-19-12-7-10-15-23(19)30(35(6,33)34)17-11-16-24(31)29(18-21-13-8-9-14-22(21)27)20(2)25(32)28-26(3,4)5/h7-10,12-15,20H,11,16-18H2,1-6H3,(H,28,32)/t20-/m1/s1
InChIKeyMJCUXBNPOXGSCZ-HXUWFJFHSA-N
XLogP4.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125053454
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132729716
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132734011
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055152
N-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735117
N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 132743755
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132684558
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 125105995

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 125091373) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is MJCUXBNPOXGSCZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-19-12-7-10-15-23(19)30(35(6,33)34)17-11-16-24(31)29(18-21-13-8-9-14-22(21)27)20(2)25(32)28-26(3,4)5/h7-10,12-15,20H,11,16-18H2,1-6H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.53, 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-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125091373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).