2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

C33H39N3O10S — CID 71616018

About 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (PubChem CID 71616018) has the molecular formula C33H39N3O10S and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• PubChem CID: 71616018
• Molecular Formula: C33H39N3O10S
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.24
• IUPAC Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cnc3c(c2)OCCN3C)c2cccc(OCC(=O)O)c2)cc1OC
• InChI: InChI=1S/C33H39N3O10S/c1-35-15-16-44-30-19-25(20-34-32(30)35)47(40,41)36-14-5-4-9-26(36)33(39)46-27(23-7-6-8-24(18-23)45-21-31(37)38)12-10-22-11-13-28(42-2)29(17-22)43-3/h6-8,11,13,17-20,26-27H,4-5,9-10,12,14-16,21H2,1-3H3,(H,37,38)/t26-,27+/m0/s1
• InChIKey: GESLKIBIRIASGG-RRPNLBNLSA-N
• XLogP: 3.85
• TPSA: 154.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid (CID 71616018) is 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cnc3c(c2)OCCN3C)c2cccc(OCC(=O)O)c2)cc1OC.

What is the InChIKey of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

The InChIKey is GESLKIBIRIASGG-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H39N3O10S/c1-35-15-16-44-30-19-25(20-34-32(30)35)47(40,41)36-14-5-4-9-26(36)33(39)46-27(23-7-6-8-24(18-23)45-21-31(37)38)12-10-22-11-13-28(42-2)29(17-22)43-3/h6-8,11,13,17-20,26-27H,4-5,9-10,12,14-16,21H2,1-3H3,(H,37,38)/t26-,27+/m0/s1.

What are the key properties of 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid?

2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid has a molecular weight of 669.75 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)sulfonyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 71616018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).