(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C32H39Cl2N3O4S — CID 125059206

IUPAC(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)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)cc2)cc1
InChIInChI=1S/C32H39Cl2N3O4S/c1-21(2)25-11-13-26(14-12-25)37(42(40,41)27-15-8-22(3)9-16-27)20-30(38)36(23(4)31(39)35-32(5,6)7)19-24-10-17-28(33)29(34)18-24/h8-18,21,23H,19-20H2,1-7H3,(H,35,39)/t23-/m1/s1
InChIKeyRGMRDUIJOGDFQW-HSZRJFAPSA-N
MW632.65 g/mol
LogP6.95
Rot. Bonds10

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

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 125059206) has the molecular formula C32H39Cl2N3O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID125059206
Molecular FormulaC32H39Cl2N3O4S
Molecular Weight632.65 g/mol
Exact Mass631.20
IUPAC Name(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)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)cc2)cc1
InChIInChI=1S/C32H39Cl2N3O4S/c1-21(2)25-11-13-26(14-12-25)37(42(40,41)27-15-8-22(3)9-16-27)20-30(38)36(23(4)31(39)35-32(5,6)7)19-24-10-17-28(33)29(34)18-24/h8-18,21,23H,19-20H2,1-7H3,(H,35,39)/t23-/m1/s1
InChIKeyRGMRDUIJOGDFQW-HSZRJFAPSA-N
XLogP6.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125049540
(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-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125066532
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-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
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
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125049614
(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
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125062023

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 125059206) is (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)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)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is RGMRDUIJOGDFQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4S/c1-21(2)25-11-13-26(14-12-25)37(42(40,41)27-15-8-22(3)9-16-27)20-30(38)36(23(4)31(39)35-32(5,6)7)19-24-10-17-28(33)29(34)18-24/h8-18,21,23H,19-20H2,1-7H3,(H,35,39)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 632.65 g/mol, XLogP of 6.95, 10 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-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125059206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).