(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid

C31H28ClN3O4 — CID 139301284

About (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid

(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid (PubChem CID 139301284) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
• PubChem CID: 139301284
• Molecular Formula: C31H28ClN3O4
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.18
• IUPAC Name: (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
• SMILES: Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@H](Cc4ccc(C#N)cc4)C(=O)O)c3)o2)cc1
• InChI: InChI=1S/C31H28ClN3O4/c1-19-3-9-23(10-4-19)20(2)34-18-25-12-14-29(39-25)24-11-13-27(32)26(16-24)30(36)35-28(31(37)38)15-21-5-7-22(17-33)8-6-21/h3-14,16,20,28,34H,15,18H2,1-2H3,(H,35,36)(H,37,38)/t20-,28-/m1/s1
• InChIKey: OEBKWMRGTOJKAG-PIIWDFAUSA-N
• XLogP: 6.06
• TPSA: 115.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid?

The IUPAC name of (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid (CID 139301284) is (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@H](Cc4ccc(C#N)cc4)C(=O)O)c3)o2)cc1.

What is the InChIKey of (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid?

The InChIKey is OEBKWMRGTOJKAG-PIIWDFAUSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-19-3-9-23(10-4-19)20(2)34-18-25-12-14-29(39-25)24-11-13-27(32)26(16-24)30(36)35-28(31(37)38)15-21-5-7-22(17-33)8-6-21/h3-14,16,20,28,34H,15,18H2,1-2H3,(H,35,36)(H,37,38)/t20-,28-/m1/s1.

What are the key properties of (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid?

(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid has a molecular weight of 542.04 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 139301284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).