(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H41N3O4S — CID 125070438

IUPAC(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-11-7-6-8-12-30)38(24-31-13-9-10-29(5)22-31)35(40)25-39(32-18-14-27(3)15-19-32)44(42,43)33-20-16-28(4)17-21-33/h6-22,26,34H,23-25H2,1-5H3,(H,37,41)/t34-/m1/s1
InChIKeyOSMHWTBWRUBPIK-UUWRZZSWSA-N
MW611.81 g/mol
LogP5.97
Rot. Bonds12

About (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125070438) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125070438
Molecular FormulaC36H41N3O4S
Molecular Weight611.81 g/mol
Exact Mass611.28
IUPAC Name(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-11-7-6-8-12-30)38(24-31-13-9-10-29(5)22-31)35(40)25-39(32-18-14-27(3)15-19-32)44(42,43)33-20-16-28(4)17-21-33/h6-22,26,34H,23-25H2,1-5H3,(H,37,41)/t34-/m1/s1
InChIKeyOSMHWTBWRUBPIK-UUWRZZSWSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195857
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195822
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195820
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746537
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064921
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068689
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111698
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227433
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683253
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195968
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154337
2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256306

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125070438) is (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is OSMHWTBWRUBPIK-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-26(2)37-36(41)34(23-30-11-7-6-8-12-30)38(24-31-13-9-10-29(5)22-31)35(40)25-39(32-18-14-27(3)15-19-32)44(42,43)33-20-16-28(4)17-21-33/h6-22,26,34H,23-25H2,1-5H3,(H,37,41)/t34-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 611.81 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125070438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).