tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

C39H49N5O3 — CID 166687133

About tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (PubChem CID 166687133) has the molecular formula C39H49N5O3 and a molecular weight of 635.85 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• PubChem CID: 166687133
• Molecular Formula: C39H49N5O3
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.38
• IUPAC Name: tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• SMILES: C/C=C(\N=C(/C)NC(CNC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)=C1CCC1)c1cccc(-c2ccnc(C)c2)c1
• InChI: InChI=1S/C39H49N5O3/c1-9-34(31-16-11-15-29(22-31)30-19-20-40-26(2)21-30)43-27(3)44-35(28-13-10-14-28)24-41-36(45)32-17-12-18-33(23-32)39(7,8)25-42-37(46)47-38(4,5)6/h9,11-12,15-23H,10,13-14,24-25H2,1-8H3,(H,41,45)(H,42,46)(H,43,44)/b34-9-
• InChIKey: BDBBRWMBDUEFDH-BHWJIPFMSA-N
• XLogP: 8.10
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (CID 166687133) is tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is C/C=C(\N=C(/C)NC(CNC(=O)c1cccc(C(C)(C)CNC(=O)OC(C)(C)C)c1)=C1CCC1)c1cccc(-c2ccnc(C)c2)c1.

What is the InChIKey of tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The InChIKey is BDBBRWMBDUEFDH-BHWJIPFMSA-N. The full InChI is InChI=1S/C39H49N5O3/c1-9-34(31-16-11-15-29(22-31)30-19-20-40-26(2)21-30)43-27(3)44-35(28-13-10-14-28)24-41-36(45)32-17-12-18-33(23-32)39(7,8)25-42-37(46)47-38(4,5)6/h9,11-12,15-23H,10,13-14,24-25H2,1-8H3,(H,41,45)(H,42,46)(H,43,44)/b34-9-.

What are the key properties of tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate has a molecular weight of 635.85 g/mol, XLogP of 8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[2-cyclobutylidene-2-[[C-methyl-N-[(Z)-1-[3-(2-methyl-4-pyridinyl)phenyl]prop-1-enyl]carbonimidoyl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is sourced from PubChem (CID 166687133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).