N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C26H35Cl2N3O4S — CID 125103364

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35Cl2N3O4S/c1-18-9-7-10-20(15-18)17-30(19(2)25(33)29-26(3,4)5)24(32)11-8-14-31(36(6,34)35)23-16-21(27)12-13-22(23)28/h7,9-10,12-13,15-16,19H,8,11,14,17H2,1-6H3,(H,29,33)/t19-/m1/s1
InChIKeyWYTOXYIEXZLWIS-LJQANCHMSA-N
MW556.56 g/mol
LogP5.18
Rot. Bonds10

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125103364) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID125103364
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35Cl2N3O4S/c1-18-9-7-10-20(15-18)17-30(19(2)25(33)29-26(3,4)5)24(32)11-8-14-31(36(6,34)35)23-16-21(27)12-13-22(23)28/h7,9-10,12-13,15-16,19H,8,11,14,17H2,1-6H3,(H,29,33)/t19-/m1/s1
InChIKeyWYTOXYIEXZLWIS-LJQANCHMSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132684537
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-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 132748543
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]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133145519
N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133205043
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132727885
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132743702
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125071629

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125103364) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is WYTOXYIEXZLWIS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-18-9-7-10-20(15-18)17-30(19(2)25(33)29-26(3,4)5)24(32)11-8-14-31(36(6,34)35)23-16-21(27)12-13-22(23)28/h7,9-10,12-13,15-16,19H,8,11,14,17H2,1-6H3,(H,29,33)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.18, 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]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125103364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).