tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid

C66H80N14O7 — CID 157313379

About tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid

tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 157313379) has the molecular formula C66H80N14O7 and a molecular weight of 1181.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 157313379
• Molecular Formula: C66H80N14O7
• Molecular Weight: 1181.46 g/mol
• Exact Mass: 1180.63
• IUPAC Name: tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCC1=CN=CC1.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCc3cnc[nH]3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C32H38N8O3.C20H18N4O2.C14H24N2O2/c1-32(2,3)43-31(42)35-13-15-39(14-11-24-18-33-20-36-24)30(41)23-9-10-26-25(16-23)37-29(38(26)4)27-17-22-6-5-12-34-28(22)40(27)19-21-7-8-21;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12;1-14(2,3)18-13(17)16-9-6-4-5-7-12-8-10-15-11-12/h5-6,9-10,12,16-18,20-21H,7-8,11,13-15,19H2,1-4H3,(H,33,36)(H,35,42);2-3,6-10,12H,4-5,11H2,1H3,(H,25,26);10-11H,4-9H2,1-3H3,(H,16,17)
• InChIKey: BDHJVQDUKJZMOC-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 246.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.46
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid (CID 157313379) is tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)NCCCCCC1=CN=CC1.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCc3cnc[nH]3)ccc21.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid?

The InChIKey is BDHJVQDUKJZMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3.C20H18N4O2.C14H24N2O2/c1-32(2,3)43-31(42)35-13-15-39(14-11-24-18-33-20-36-24)30(41)23-9-10-26-25(16-23)37-29(38(26)4)27-17-22-6-5-12-34-28(22)40(27)19-21-7-8-21;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12;1-14(2,3)18-13(17)16-9-6-4-5-7-12-8-10-15-11-12/h5-6,9-10,12,16-18,20-21H,7-8,11,13-15,19H2,1-4H3,(H,33,36)(H,35,42);2-3,6-10,12H,4-5,11H2,1H3,(H,25,26);10-11H,4-9H2,1-3H3,(H,16,17).

What are the key properties of tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid?

tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 1181.46 g/mol, XLogP of 12.06, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-[2-(1H-imidazol-5-yl)ethyl]amino]ethyl]carbamate;tert-butyl N-[5-(3H-pyrrol-4-yl)pentyl]carbamate;2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 157313379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).