tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate

C36H48N10O7 — CID 171430656

About tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate (PubChem CID 171430656) has the molecular formula C36H48N10O7 and a molecular weight of 732.84 g/mol. Its IUPAC name is tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
• PubChem CID: 171430656
• Molecular Formula: C36H48N10O7
• Molecular Weight: 732.84 g/mol
• Exact Mass: 732.37
• IUPAC Name: tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H48N10O7/c1-8-46-26(16-21(2)43-46)33(49)42-34-41-25-18-23(32(39)48)20-28(51-7)30(25)45(34)14-10-9-12-40-29-24(37)17-22(31(38)47)19-27(29)52-15-11-13-44(6)35(50)53-36(3,4)5/h9-10,16-20,40H,8,11-15,37H2,1-7H3,(H2,38,47)(H2,39,48)(H,41,42,49)/b10-9+
• InChIKey: BQJGUOLCBCPWQX-MDZDMXLPSA-N
• XLogP: 3.91
• TPSA: 236.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.84
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate (CID 171430656) is tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?

The InChIKey is BQJGUOLCBCPWQX-MDZDMXLPSA-N. The full InChI is InChI=1S/C36H48N10O7/c1-8-46-26(16-21(2)43-46)33(49)42-34-41-25-18-23(32(39)48)20-28(51-7)30(25)45(34)14-10-9-12-40-29-24(37)17-22(31(38)47)19-27(29)52-15-11-13-44(6)35(50)53-36(3,4)5/h9-10,16-20,40H,8,11-15,37H2,1-7H3,(H2,38,47)(H2,39,48)(H,41,42,49)/b10-9+.

What are the key properties of tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate?

tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 732.84 g/mol, XLogP of 3.91, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 171430656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).