2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid

C30H31ClN2O7 — CID 70849986

About 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid

2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 70849986) has the molecular formula C30H31ClN2O7 and a molecular weight of 567.04 g/mol. Its IUPAC name is 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid
• PubChem CID: 70849986
• Molecular Formula: C30H31ClN2O7
• Molecular Weight: 567.04 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid
• SMILES: C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(=O)NCCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClN2O7/c1-18(35)25(16-34)33-28(20-9-11-21(31)12-10-20)27(23-7-2-3-8-24(23)30(33)39)29(38)32-14-13-19-5-4-6-22(15-19)40-17-26(36)37/h2-12,15,18,25,27-28,34-35H,13-14,16-17H2,1H3,(H,32,38)(H,36,37)/t18-,25-,27+,28-/m0/s1
• InChIKey: CVYSXXQYMQHTMB-IGSLIWSASA-N
• XLogP: 3.18
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.04
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid (CID 70849986) is 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid is C[C@H](O)[C@H](CO)N1C(=O)c2ccccc2[C@@H](C(=O)NCCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid?

The InChIKey is CVYSXXQYMQHTMB-IGSLIWSASA-N. The full InChI is InChI=1S/C30H31ClN2O7/c1-18(35)25(16-34)33-28(20-9-11-21(31)12-10-20)27(23-7-2-3-8-24(23)30(33)39)29(38)32-14-13-19-5-4-6-22(15-19)40-17-26(36)37/h2-12,15,18,25,27-28,34-35H,13-14,16-17H2,1H3,(H,32,38)(H,36,37)/t18-,25-,27+,28-/m0/s1.

What are the key properties of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid?

2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 567.04 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70849986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).