(3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C30H36N4O4 — CID 140657897

About (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

(3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 140657897) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• PubChem CID: 140657897
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• SMILES: COc1ccc(C[C@H](C(=O)N2CC(OCC3CC3)(c3ccccc3C)C2)C(Cc2cnc[nH]2)C(N)=O)cc1
• InChI: InChI=1S/C30H36N4O4/c1-20-5-3-4-6-27(20)30(38-16-22-7-8-22)17-34(18-30)29(36)26(13-21-9-11-24(37-2)12-10-21)25(28(31)35)14-23-15-32-19-33-23/h3-6,9-12,15,19,22,25-26H,7-8,13-14,16-18H2,1-2H3,(H2,31,35)(H,32,33)/t25?,26-/m0/s1
• InChIKey: GKRDWWYGLPKQTD-AMVUTOCUSA-N
• XLogP: 3.39
• TPSA: 110.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The IUPAC name of (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 140657897) is (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

What is the SMILES notation for (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The canonical SMILES for (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is COc1ccc(C[C@H](C(=O)N2CC(OCC3CC3)(c3ccccc3C)C2)C(Cc2cnc[nH]2)C(N)=O)cc1.

What is the InChIKey of (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The InChIKey is GKRDWWYGLPKQTD-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-20-5-3-4-6-27(20)30(38-16-22-7-8-22)17-34(18-30)29(36)26(13-21-9-11-24(37-2)12-10-21)25(28(31)35)14-23-15-32-19-33-23/h3-6,9-12,15,19,22,25-26H,7-8,13-14,16-18H2,1-2H3,(H2,31,35)(H,32,33)/t25?,26-/m0/s1.

What are the key properties of (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

(3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 516.64 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 140657897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).