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]carbamate

C35H46N10O7 — CID 164588020

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]carbamate

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]carbamate (PubChem CID 164588020) has the molecular formula C35H46N10O7 and a molecular weight of 718.82 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]carbamate.

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]carbamate
• PubChem CID: 164588020
• Molecular Formula: C35H46N10O7
• Molecular Weight: 718.82 g/mol
• Exact Mass: 718.36
• 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]carbamate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H46N10O7/c1-7-45-25(15-20(2)43-45)32(48)42-33-41-24-17-22(31(38)47)19-27(50-6)29(24)44(33)13-9-8-11-39-28-23(36)16-21(30(37)46)18-26(28)51-14-10-12-40-34(49)52-35(3,4)5/h8-9,15-19,39H,7,10-14,36H2,1-6H3,(H2,37,46)(H2,38,47)(H,40,49)(H,41,42,48)/b9-8+
• InChIKey: ZCMSZISTJWNXSG-CMDGGOBGSA-N
• XLogP: 3.56
• TPSA: 245.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.82
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
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]carbamate?

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]carbamate (CID 164588020) 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]carbamate.

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]carbamate?

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]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCNC(=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]carbamate?

The InChIKey is ZCMSZISTJWNXSG-CMDGGOBGSA-N. The full InChI is InChI=1S/C35H46N10O7/c1-7-45-25(15-20(2)43-45)32(48)42-33-41-24-17-22(31(38)47)19-27(50-6)29(24)44(33)13-9-8-11-39-28-23(36)16-21(30(37)46)18-26(28)51-14-10-12-40-34(49)52-35(3,4)5/h8-9,15-19,39H,7,10-14,36H2,1-6H3,(H2,37,46)(H2,38,47)(H,40,49)(H,41,42,48)/b9-8+.

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]carbamate?

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]carbamate has a molecular weight of 718.82 g/mol, XLogP of 3.56, 16 rotatable bonds, 6 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]carbamate is sourced from PubChem (CID 164588020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).