benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate

C36H46N6O4 — CID 10722631

About benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate

benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 10722631) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
• PubChem CID: 10722631
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
• SMILES: Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H46N6O4/c1-24(2)20-30(39-36(45)42-18-12-5-6-13-19-42)34(43)38-29(21-27-22-41(4)31-17-11-10-16-28(27)31)33-37-25(3)32(40-33)35(44)46-23-26-14-8-7-9-15-26/h7-11,14-17,22,24,29-30H,5-6,12-13,18-21,23H2,1-4H3,(H,37,40)(H,38,43)(H,39,45)/t29-,30+/m1/s1
• InChIKey: OWEPJHPIRPMJHZ-IHLOFXLRSA-N
• XLogP: 5.97
• TPSA: 121.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate?

The IUPAC name of benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate (CID 10722631) is benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate.

What is the SMILES notation for benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate?

The canonical SMILES for benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate is Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate?

The InChIKey is OWEPJHPIRPMJHZ-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-24(2)20-30(39-36(45)42-18-12-5-6-13-19-42)34(43)38-29(21-27-22-41(4)31-17-11-10-16-28(27)31)33-37-25(3)32(40-33)35(44)46-23-26-14-8-7-9-15-26/h7-11,14-17,22,24,29-30H,5-6,12-13,18-21,23H2,1-4H3,(H,37,40)(H,38,43)(H,39,45)/t29-,30+/m1/s1.

What are the key properties of benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate?

benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 5.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10722631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).