(2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide

C27H33N3O7S — CID 22859996

About (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide

(2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide (PubChem CID 22859996) has the molecular formula C27H33N3O7S and a molecular weight of 543.64 g/mol. Its IUPAC name is (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
• PubChem CID: 22859996
• Molecular Formula: C27H33N3O7S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.20
• IUPAC Name: (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NOCc2ccc(OC)cc2OC)C(C)C)cc1
• InChI: InChI=1S/C27H33N3O7S/c1-19(2)26(27(31)29-37-18-21-8-9-23(35-4)15-25(21)36-5)30(17-20-7-6-14-28-16-20)38(32,33)24-12-10-22(34-3)11-13-24/h6-16,19,26H,17-18H2,1-5H3,(H,29,31)/t26-/m1/s1
• InChIKey: ZJCHMRUPSJNZIJ-AREMUKBSSA-N
• XLogP: 3.57
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?

The IUPAC name of (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide (CID 22859996) is (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?

The canonical SMILES for (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NOCc2ccc(OC)cc2OC)C(C)C)cc1.

What is the InChIKey of (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?

The InChIKey is ZJCHMRUPSJNZIJ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33N3O7S/c1-19(2)26(27(31)29-37-18-21-8-9-23(35-4)15-25(21)36-5)30(17-20-7-6-14-28-16-20)38(32,33)24-12-10-22(34-3)11-13-24/h6-16,19,26H,17-18H2,1-5H3,(H,29,31)/t26-/m1/s1.

What are the key properties of (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide?

(2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide has a molecular weight of 543.64 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide is sourced from PubChem (CID 22859996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).