2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid

C28H36Cl2N4O5 — CID 69173115

About 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid

2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid (PubChem CID 69173115) has the molecular formula C28H36Cl2N4O5 and a molecular weight of 579.53 g/mol. Its IUPAC name is 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid
• PubChem CID: 69173115
• Molecular Formula: C28H36Cl2N4O5
• Molecular Weight: 579.53 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid
• SMILES: CNC(=O)c1cc(Cl)c(OC(C)(C)C(=O)O)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C28H36Cl2N4O5/c1-28(2,27(37)38)39-25-13-23(20(12-21(25)30)26(36)31-3)34-15-22(24(35)16-34)32-19-8-10-33(11-9-19)14-17-4-6-18(29)7-5-17/h4-7,12-13,19,22,24,32,35H,8-11,14-16H2,1-3H3,(H,31,36)(H,37,38)/t22-,24-/m1/s1
• InChIKey: SKIFLENPDLJZDG-ISKFKSNPSA-N
• XLogP: 3.40
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid (CID 69173115) is 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid is CNC(=O)c1cc(Cl)c(OC(C)(C)C(=O)O)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid?

The InChIKey is SKIFLENPDLJZDG-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H36Cl2N4O5/c1-28(2,27(37)38)39-25-13-23(20(12-21(25)30)26(36)31-3)34-15-22(24(35)16-34)32-19-8-10-33(11-9-19)14-17-4-6-18(29)7-5-17/h4-7,12-13,19,22,24,32,35H,8-11,14-16H2,1-3H3,(H,31,36)(H,37,38)/t22-,24-/m1/s1.

What are the key properties of 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid?

2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 579.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69173115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).