methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C35H45N7O3 — CID 134270376

About methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134270376) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 134270376
• Molecular Formula: C35H45N7O3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.36
• IUPAC Name: methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CC#Cc1cc(/C(=C/N=C/CN(C)CCC)NC)ccc1-c1ccc(-c2cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]2)cc1
• InChI: InChI=1S/C35H45N7O3/c1-7-10-28-21-29(31(36-4)22-37-17-20-41(5)18-8-2)15-16-30(28)26-11-13-27(14-12-26)32-23-38-33(40-32)25-42(19-9-3)34(43)24-39-35(44)45-6/h11-17,21-23,36H,8-9,18-20,24-25H2,1-6H3,(H,38,40)(H,39,44)/b31-22-,37-17+
• InChIKey: HGWAZARQRXYHIY-IHFWVWMJSA-N
• XLogP: 5.14
• TPSA: 114.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134270376) is methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CC#Cc1cc(/C(=C/N=C/CN(C)CCC)NC)ccc1-c1ccc(-c2cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]2)cc1.

What is the InChIKey of methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is HGWAZARQRXYHIY-IHFWVWMJSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-7-10-28-21-29(31(36-4)22-37-17-20-41(5)18-8-2)15-16-30(28)26-11-13-27(14-12-26)32-23-38-33(40-32)25-42(19-9-3)34(43)24-39-35(44)45-6/h11-17,21-23,36H,8-9,18-20,24-25H2,1-6H3,(H,38,40)(H,39,44)/b31-22-,37-17+.

What are the key properties of methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 611.79 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134270376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).