(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H34Cl3N3O4S — CID 125069193

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-23(2)38-34(42)32(19-25-10-6-4-7-11-25)39(21-26-15-17-29(36)30(37)18-26)33(41)22-40(31-20-27(35)16-14-24(31)3)45(43,44)28-12-8-5-9-13-28/h4-18,20,23,32H,19,21-22H2,1-3H3,(H,38,42)/t32-/m1/s1
InChIKeyMZTYXFNECSGTFV-JGCGQSQUSA-N
MW687.09 g/mol
LogP7.32
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125069193) has the molecular formula C34H34Cl3N3O4S and a molecular weight of 687.09 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125069193
Molecular FormulaC34H34Cl3N3O4S
Molecular Weight687.09 g/mol
Exact Mass685.13
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-23(2)38-34(42)32(19-25-10-6-4-7-11-25)39(21-26-15-17-29(36)30(37)18-26)33(41)22-40(31-20-27(35)16-14-24(31)3)45(43,44)28-12-8-5-9-13-28/h4-18,20,23,32H,19,21-22H2,1-3H3,(H,38,42)/t32-/m1/s1
InChIKeyMZTYXFNECSGTFV-JGCGQSQUSA-N
XLogP7.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065704
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535120
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150774
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256329
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065189
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256585
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100535536
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132757034
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100138
(2R)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067593
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150903
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125069193) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is MZTYXFNECSGTFV-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H34Cl3N3O4S/c1-23(2)38-34(42)32(19-25-10-6-4-7-11-25)39(21-26-15-17-29(36)30(37)18-26)33(41)22-40(31-20-27(35)16-14-24(31)3)45(43,44)28-12-8-5-9-13-28/h4-18,20,23,32H,19,21-22H2,1-3H3,(H,38,42)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 687.09 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125069193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).