methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H42BrN5O4 — CID 129019020

IUPACmethyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CN(C(=O)NC(C)C)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C28H42BrN5O4/c1-9-19(6)23(21-10-12-22(29)13-11-21)14-30-20(7)24-15-33(27(36)31-18(4)5)16-34(24)26(35)25(17(2)3)32-28(37)38-8/h10-14,17-19,24-25,30H,7,9,15-16H2,1-6,8H3,(H,31,36)(H,32,37)/b23-14+
InChIKeyXTNLRYQCXZELSM-OEAKJJBVSA-N
MW592.58 g/mol
LogP4.91
Rot. Bonds10

About methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129019020) has the molecular formula C28H42BrN5O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129019020
Molecular FormulaC28H42BrN5O4
Molecular Weight592.58 g/mol
Exact Mass591.24
IUPAC Namemethyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CN(C(=O)NC(C)C)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C28H42BrN5O4/c1-9-19(6)23(21-10-12-22(29)13-11-21)14-30-20(7)24-15-33(27(36)31-18(4)5)16-34(24)26(35)25(17(2)3)32-28(37)38-8/h10-14,17-19,24-25,30H,7,9,15-16H2,1-6,8H3,(H,31,36)(H,32,37)/b23-14+
InChIKeyXTNLRYQCXZELSM-OEAKJJBVSA-N
XLogP4.91
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129019020) is methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CN(C(=O)NC(C)C)CN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XTNLRYQCXZELSM-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H42BrN5O4/c1-9-19(6)23(21-10-12-22(29)13-11-21)14-30-20(7)24-15-33(27(36)31-18(4)5)16-34(24)26(35)25(17(2)3)32-28(37)38-8/h10-14,17-19,24-25,30H,7,9,15-16H2,1-6,8H3,(H,31,36)(H,32,37)/b23-14+.
What are the key properties of methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 592.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).