(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O4S — CID 125049540

IUPAC(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-20-8-13-26(14-9-20)41(39,40)36(25-12-10-21(2)22(3)16-25)19-29(37)35(23(4)30(38)34-31(5,6)7)18-24-11-15-27(32)28(33)17-24/h8-17,23H,18-19H2,1-7H3,(H,34,38)/t23-/m1/s1
InChIKeyBMXPAUBPEXEEDT-HSZRJFAPSA-N
MW618.63 g/mol
LogP6.45
Rot. Bonds9

About (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125049540) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125049540
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC Name(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-20-8-13-26(14-9-20)41(39,40)36(25-12-10-21(2)22(3)16-25)19-29(37)35(23(4)30(38)34-31(5,6)7)18-24-11-15-27(32)28(33)17-24/h8-17,23H,18-19H2,1-7H3,(H,34,38)/t23-/m1/s1
InChIKeyBMXPAUBPEXEEDT-HSZRJFAPSA-N
XLogP6.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125062382
N-tert-butyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132741735
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125059206
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132757823
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132758704
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112326
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
(2R)-N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125062400
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056934
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640875
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132751415

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125049540) is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is BMXPAUBPEXEEDT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-20-8-13-26(14-9-20)41(39,40)36(25-12-10-21(2)22(3)16-25)19-29(37)35(23(4)30(38)34-31(5,6)7)18-24-11-15-27(32)28(33)17-24/h8-17,23H,18-19H2,1-7H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 618.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125049540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).