tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C32H37N7O3 — CID 122703163

About tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 122703163) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 122703163
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N(C(=O)O)C(C)(C)C)C5)ccc4n3C)cc3ccccc32)cn1
• InChI: InChI=1S/C32H37N7O3/c1-32(2,3)39(31(41)42)24-10-8-14-37(20-24)30(40)23-12-13-27-25(15-23)34-29(36(27)5)28-16-22-9-6-7-11-26(22)38(28)19-21-17-33-35(4)18-21/h6-7,9,11-13,15-18,24H,8,10,14,19-20H2,1-5H3,(H,41,42)/t24-/m1/s1
• InChIKey: ITPVYXMWMSIYQU-XMMPIXPASA-N
• XLogP: 5.36
• TPSA: 101.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 122703163) is tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1cc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N(C(=O)O)C(C)(C)C)C5)ccc4n3C)cc3ccccc32)cn1.

What is the InChIKey of tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is ITPVYXMWMSIYQU-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37N7O3/c1-32(2,3)39(31(41)42)24-10-8-14-37(20-24)30(40)23-12-13-27-25(15-23)34-29(36(27)5)28-16-22-9-6-7-11-26(22)38(28)19-21-17-33-35(4)18-21/h6-7,9,11-13,15-18,24H,8,10,14,19-20H2,1-5H3,(H,41,42)/t24-/m1/s1.

What are the key properties of tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 567.69 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122703163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).