(3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C30H37ClN4O3 — CID 140657916

About (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

(3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 140657916) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• PubChem CID: 140657916
• Molecular Formula: C30H37ClN4O3
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.26
• IUPAC Name: (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• SMILES: CCCCCC1(c2ccccc2Cl)CN(C(=O)[C@H](Cc2ccc(OC)cc2)C(Cc2cnc[nH]2)C(N)=O)C1
• InChI: InChI=1S/C30H37ClN4O3/c1-3-4-7-14-30(26-8-5-6-9-27(26)31)18-35(19-30)29(37)25(15-21-10-12-23(38-2)13-11-21)24(28(32)36)16-22-17-33-20-34-22/h5-6,8-13,17,20,24-25H,3-4,7,14-16,18-19H2,1-2H3,(H2,32,36)(H,33,34)/t24?,25-/m1/s1
• InChIKey: RJUPMLNJIXQFPP-WUBHUQEYSA-N
• XLogP: 4.94
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The IUPAC name of (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 140657916) is (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

What is the SMILES notation for (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The canonical SMILES for (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is CCCCCC1(c2ccccc2Cl)CN(C(=O)[C@H](Cc2ccc(OC)cc2)C(Cc2cnc[nH]2)C(N)=O)C1.

What is the InChIKey of (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The InChIKey is RJUPMLNJIXQFPP-WUBHUQEYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-3-4-7-14-30(26-8-5-6-9-27(26)31)18-35(19-30)29(37)25(15-21-10-12-23(38-2)13-11-21)24(28(32)36)16-22-17-33-20-34-22/h5-6,8-13,17,20,24-25H,3-4,7,14-16,18-19H2,1-2H3,(H2,32,36)(H,33,34)/t24?,25-/m1/s1.

What are the key properties of (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

(3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 537.10 g/mol, XLogP of 4.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 140657916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).