N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide

C29H41N5O4 — CID 138403861

About N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide

N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide (PubChem CID 138403861) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide
• PubChem CID: 138403861
• Molecular Formula: C29H41N5O4
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.32
• IUPAC Name: N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide
• SMILES: CCCCOC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNNN2)C1
• InChI: InChI=1S/C29H41N5O4/c1-4-5-16-38-29(25-9-7-6-8-21(25)2)19-34(20-29)28(36)26(17-22-10-13-24(37-3)14-11-22)31-27(35)15-12-23-18-30-33-32-23/h6-11,13-14,23,26,30,32-33H,4-5,12,15-20H2,1-3H3,(H,31,35)/t23?,26-/m1/s1
• InChIKey: NNCRDWSDLAYZLV-ANWICMFUSA-N
• XLogP: 2.35
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	2.35
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-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide?

The IUPAC name of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide (CID 138403861) is N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide.

What is the SMILES notation for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide?

The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide is CCCCOC1(c2ccccc2C)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNNN2)C1.

What is the InChIKey of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide?

The InChIKey is NNCRDWSDLAYZLV-ANWICMFUSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-4-5-16-38-29(25-9-7-6-8-21(25)2)19-34(20-29)28(36)26(17-22-10-13-24(37-3)14-11-22)31-27(35)15-12-23-18-30-33-32-23/h6-11,13-14,23,26,30,32-33H,4-5,12,15-20H2,1-3H3,(H,31,35)/t23?,26-/m1/s1.

What are the key properties of N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide?

N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide has a molecular weight of 523.68 g/mol, XLogP of 2.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide is sourced from PubChem (CID 138403861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).