tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid

C31H38N6O5 — CID 118158975

About tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid

tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid (PubChem CID 118158975) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid
• PubChem CID: 118158975
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N(C(=O)O)C(C)(C)C)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H38N6O5/c1-31(2,3)37(30(40)41)23-17-35(12-10-24(23)38)29(39)20-13-21-26(25(15-20)42-5)34(4)28(33-21)22-14-19-7-6-11-32-27(19)36(22)16-18-8-9-18/h6-7,11,13-15,18,23-24,38H,8-10,12,16-17H2,1-5H3,(H,40,41)/t23-,24+/m0/s1
• InChIKey: WMZNNDTUVYHLIY-BJKOFHAPSA-N
• XLogP: 4.36
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid (CID 118158975) is tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N(C(=O)O)C(C)(C)C)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.

What is the InChIKey of tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid?

The InChIKey is WMZNNDTUVYHLIY-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)37(30(40)41)23-17-35(12-10-24(23)38)29(39)20-13-21-26(25(15-20)42-5)34(4)28(33-21)22-14-19-7-6-11-32-27(19)36(22)16-18-8-9-18/h6-7,11,13-15,18,23-24,38H,8-10,12,16-17H2,1-5H3,(H,40,41)/t23-,24+/m0/s1.

What are the key properties of tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid?

tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid has a molecular weight of 574.68 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid is sourced from PubChem (CID 118158975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).