ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane

C44H55N7O3 — CID 145269739

IUPACethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane
SMILESC=C.CC(C)C.CCCN(Cc1ncc(-c2ccc(C#C/C=C/N=C(\N)C3CCCN3)c(-c3ccc(-c4ccccc4)cc3)c2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C38H41N7O3.C4H10.C2H4/c1-3-22-45(36(46)25-43-38(47)48-2)26-35-42-24-34(44-35)31-19-18-29(12-7-8-20-41-37(39)33-13-9-21-40-33)32(23-31)30-16-14-28(15-17-30)27-10-5-4-6-11-27;1-4(2)3;1-2/h4-6,8,10-11,14-20,23-24,33,40H,3,9,13,21-22,25-26H2,1-2H3,(H2,39,41)(H,42,44)(H,43,47);4H,1-3H3;1-2H2/b20-8+;;
InChIKeyONIFAVJXLXVDQL-SQSPUQIPSA-N
MW729.97 g/mol
LogP7.94
Rot. Bonds11

About ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane

ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane (PubChem CID 145269739) has the molecular formula C44H55N7O3 and a molecular weight of 729.97 g/mol. Its IUPAC name is ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Nameethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane
PubChem CID145269739
Molecular FormulaC44H55N7O3
Molecular Weight729.97 g/mol
Exact Mass729.44
IUPAC Nameethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane
SMILESC=C.CC(C)C.CCCN(Cc1ncc(-c2ccc(C#C/C=C/N=C(\N)C3CCCN3)c(-c3ccc(-c4ccccc4)cc3)c2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C38H41N7O3.C4H10.C2H4/c1-3-22-45(36(46)25-43-38(47)48-2)26-35-42-24-34(44-35)31-19-18-29(12-7-8-20-41-37(39)33-13-9-21-40-33)32(23-31)30-16-14-28(15-17-30)27-10-5-4-6-11-27;1-4(2)3;1-2/h4-6,8,10-11,14-20,23-24,33,40H,3,9,13,21-22,25-26H2,1-2H3,(H2,39,41)(H,42,44)(H,43,47);4H,1-3H3;1-2H2/b20-8+;;
InChIKeyONIFAVJXLXVDQL-SQSPUQIPSA-N
XLogP7.94
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane?
The IUPAC name of ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane (CID 145269739) is ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane.
What is the SMILES notation for ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane?
The canonical SMILES for ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane is C=C.CC(C)C.CCCN(Cc1ncc(-c2ccc(C#C/C=C/N=C(\N)C3CCCN3)c(-c3ccc(-c4ccccc4)cc3)c2)[nH]1)C(=O)CNC(=O)OC.
What is the InChIKey of ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane?
The InChIKey is ONIFAVJXLXVDQL-SQSPUQIPSA-N. The full InChI is InChI=1S/C38H41N7O3.C4H10.C2H4/c1-3-22-45(36(46)25-43-38(47)48-2)26-35-42-24-34(44-35)31-19-18-29(12-7-8-20-41-37(39)33-13-9-21-40-33)32(23-31)30-16-14-28(15-17-30)27-10-5-4-6-11-27;1-4(2)3;1-2/h4-6,8,10-11,14-20,23-24,33,40H,3,9,13,21-22,25-26H2,1-2H3,(H2,39,41)(H,42,44)(H,43,47);4H,1-3H3;1-2H2/b20-8+;;.
What are the key properties of ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane?
ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane has a molecular weight of 729.97 g/mol, XLogP of 7.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl N-[2-[[5-[4-[(E)-4-[[amino(pyrrolidin-2-yl)methylidene]amino]but-3-en-1-ynyl]-3-(4-phenylphenyl)phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate;2-methylpropane is sourced from PubChem (CID 145269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).