(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H39N3O6S — CID 125077539

IUPAC(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C35H39N3O6S/c1-26(2)36-35(40)32(23-27-13-7-5-8-14-27)37(24-28-15-9-6-10-16-28)34(39)25-38(31-17-11-12-18-33(31)44-4)45(41,42)30-21-19-29(43-3)20-22-30/h5-22,26,32H,23-25H2,1-4H3,(H,36,40)/t32-/m1/s1
InChIKeyYHGPLFZHJFICRC-JGCGQSQUSA-N
MW629.78 g/mol
LogP5.06
Rot. Bonds14

About (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125077539) has the molecular formula C35H39N3O6S and a molecular weight of 629.78 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125077539
Molecular FormulaC35H39N3O6S
Molecular Weight629.78 g/mol
Exact Mass629.26
IUPAC Name(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C35H39N3O6S/c1-26(2)36-35(40)32(23-27-13-7-5-8-14-27)37(24-28-15-9-6-10-16-28)34(39)25-38(31-17-11-12-18-33(31)44-4)45(41,42)30-21-19-29(43-3)20-22-30/h5-22,26,32H,23-25H2,1-4H3,(H,36,40)/t32-/m1/s1
InChIKeyYHGPLFZHJFICRC-JGCGQSQUSA-N
XLogP5.06
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195285
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256735
2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132690839
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065762
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262510
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150897
2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132635830
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192089
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195297
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195154
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074789
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125077539) is (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccccc2OC)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is YHGPLFZHJFICRC-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H39N3O6S/c1-26(2)36-35(40)32(23-27-13-7-5-8-14-27)37(24-28-15-9-6-10-16-28)34(39)25-38(31-17-11-12-18-33(31)44-4)45(41,42)30-21-19-29(43-3)20-22-30/h5-22,26,32H,23-25H2,1-4H3,(H,36,40)/t32-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 629.78 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125077539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).