(5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid

C34H41ClN2O3 — CID 129267184

About (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid

(5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid (PubChem CID 129267184) has the molecular formula C34H41ClN2O3 and a molecular weight of 561.17 g/mol. Its IUPAC name is (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid.

Molecular Properties

• Compound Name: (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid
• PubChem CID: 129267184
• Molecular Formula: C34H41ClN2O3
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.28
• IUPAC Name: (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid
• SMILES: CCCCC1CC1Oc1ccccc1-c1ccncc1C1(NCc2cc([C@H](C)CCCC(=O)O)ccc2Cl)CC1
• InChI: InChI=1S/C34H41ClN2O3/c1-3-4-9-25-20-32(25)40-31-11-6-5-10-28(31)27-15-18-36-22-29(27)34(16-17-34)37-21-26-19-24(13-14-30(26)35)23(2)8-7-12-33(38)39/h5-6,10-11,13-15,18-19,22-23,25,32,37H,3-4,7-9,12,16-17,20-21H2,1-2H3,(H,38,39)/t23-,25?,32?/m1/s1
• InChIKey: WGONJGRCILDFRK-LXPHGDSCSA-N
• XLogP: 8.50
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid?

The IUPAC name of (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid (CID 129267184) is (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid.

What is the SMILES notation for (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid?

The canonical SMILES for (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid is CCCCC1CC1Oc1ccccc1-c1ccncc1C1(NCc2cc([C@H](C)CCCC(=O)O)ccc2Cl)CC1.

What is the InChIKey of (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid?

The InChIKey is WGONJGRCILDFRK-LXPHGDSCSA-N. The full InChI is InChI=1S/C34H41ClN2O3/c1-3-4-9-25-20-32(25)40-31-11-6-5-10-28(31)27-15-18-36-22-29(27)34(16-17-34)37-21-26-19-24(13-14-30(26)35)23(2)8-7-12-33(38)39/h5-6,10-11,13-15,18-19,22-23,25,32,37H,3-4,7-9,12,16-17,20-21H2,1-2H3,(H,38,39)/t23-,25?,32?/m1/s1.

What are the key properties of (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid?

(5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid has a molecular weight of 561.17 g/mol, XLogP of 8.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[[[1-[4-[2-(2-butylcyclopropyl)oxyphenyl]-3-pyridinyl]cyclopropyl]amino]methyl]-4-chlorophenyl]hexanoic acid is sourced from PubChem (CID 129267184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).