6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide

C32H39N5O5 — CID 58604525

About 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide

6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide (PubChem CID 58604525) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
• PubChem CID: 58604525
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
• SMILES: CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CC3CCCC3)c12
• InChI: InChI=1S/C32H39N5O5/c1-32(2,16-21-10-13-25(14-11-21)42-28-15-12-23(17-34-28)30(33)39)35-18-24(38)20-41-27-9-5-8-26-29(27)37(31(40)36-26)19-22-6-3-4-7-22/h5,8-15,17,22,24,35,38H,3-4,6-7,16,18-20H2,1-2H3,(H2,33,39)(H,36,40)/t24-/m0/s1
• InChIKey: CVANXUUPOXLAJU-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide (CID 58604525) is 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide is CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CC3CCCC3)c12.

What is the InChIKey of 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

The InChIKey is CVANXUUPOXLAJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-32(2,16-21-10-13-25(14-11-21)42-28-15-12-23(17-34-28)30(33)39)35-18-24(38)20-41-27-9-5-8-26-29(27)37(31(40)36-26)19-22-6-3-4-7-22/h5,8-15,17,22,24,35,38H,3-4,6-7,16,18-20H2,1-2H3,(H2,33,39)(H,36,40)/t24-/m0/s1.

What are the key properties of 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide?

6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 58604525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).