N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide

C30H35ClN4O5 — CID 70061901

About N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide

N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide (PubChem CID 70061901) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
• PubChem CID: 70061901
• Molecular Formula: C30H35ClN4O5
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
• SMILES: Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCC(=O)NCC(C)(C)NC[C@H](O)COc2ccccc2Cl)cc1
• InChI: InChI=1S/C30H35ClN4O5/c1-20-25(15-22(16-32)29(38)35-20)21-10-12-24(13-11-21)39-14-6-9-28(37)33-19-30(2,3)34-17-23(36)18-40-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,23,34,36H,6,9,14,17-19H2,1-3H3,(H,33,37)(H,35,38)/t23-/m0/s1
• InChIKey: YKONVZIXSSLKNW-QHCPKHFHSA-N
• XLogP: 3.96
• TPSA: 136.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?

The IUPAC name of N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide (CID 70061901) is N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide.

What is the SMILES notation for N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?

The canonical SMILES for N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide is Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCCC(=O)NCC(C)(C)NC[C@H](O)COc2ccccc2Cl)cc1.

What is the InChIKey of N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?

The InChIKey is YKONVZIXSSLKNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c1-20-25(15-22(16-32)29(38)35-20)21-10-12-24(13-11-21)39-14-6-9-28(37)33-19-30(2,3)34-17-23(36)18-40-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,23,34,36H,6,9,14,17-19H2,1-3H3,(H,33,37)(H,35,38)/t23-/m0/s1.

What are the key properties of N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide?

N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide has a molecular weight of 567.09 g/mol, XLogP of 3.96, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide is sourced from PubChem (CID 70061901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).