(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide

C32H39Cl2N3O8S — CID 125051384

About (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (PubChem CID 125051384) has the molecular formula C32H39Cl2N3O8S and a molecular weight of 696.65 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 125051384
• Molecular Formula: C32H39Cl2N3O8S
• Molecular Weight: 696.65 g/mol
• Exact Mass: 695.18
• IUPAC Name: (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C32H39Cl2N3O8S/c1-20(31(39)35-32(2,3)4)36(18-23-24(33)10-9-11-25(23)34)30(38)19-37(26-16-21(42-5)12-14-27(26)43-6)46(40,41)22-13-15-28(44-7)29(17-22)45-8/h9-17,20H,18-19H2,1-8H3,(H,35,39)/t20-/m1/s1
• InChIKey: DQWLLRCVWJWJRM-HXUWFJFHSA-N
• XLogP: 5.56
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (CID 125051384) is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide?

The InChIKey is DQWLLRCVWJWJRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H39Cl2N3O8S/c1-20(31(39)35-32(2,3)4)36(18-23-24(33)10-9-11-25(23)34)30(38)19-37(26-16-21(42-5)12-14-27(26)43-6)46(40,41)22-13-15-28(44-7)29(17-22)45-8/h9-17,20H,18-19H2,1-8H3,(H,35,39)/t20-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide?

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide has a molecular weight of 696.65 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125051384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).