prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate

C24H26N6O4 — CID 157371291

IUPACprop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate
SMILESC=CCOC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(CC(=O)c3nc(N)cn3C)cn1C)C2
InChIInChI=1S/C24H26N6O4/c1-4-7-34-24(33)26-18-6-5-16-12-30(13-17(16)10-18)23(32)19-8-15(11-28(19)2)9-20(31)22-27-21(25)14-29(22)3/h4-6,8,10-11,14H,1,7,9,12-13,25H2,2-3H3,(H,26,33)
InChIKeyOBVLGQAFNPDWDW-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.66
Rot. Bonds7

About prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate

prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate (PubChem CID 157371291) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate
PubChem CID157371291
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Nameprop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate
SMILESC=CCOC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(CC(=O)c3nc(N)cn3C)cn1C)C2
InChIInChI=1S/C24H26N6O4/c1-4-7-34-24(33)26-18-6-5-16-12-30(13-17(16)10-18)23(32)19-8-15(11-28(19)2)9-20(31)22-27-21(25)14-29(22)3/h4-6,8,10-11,14H,1,7,9,12-13,25H2,2-3H3,(H,26,33)
InChIKeyOBVLGQAFNPDWDW-UHFFFAOYSA-N
XLogP2.66
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate (CID 157371291) is prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate is C=CCOC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(CC(=O)c3nc(N)cn3C)cn1C)C2.
What is the InChIKey of prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate?
The InChIKey is OBVLGQAFNPDWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-4-7-34-24(33)26-18-6-5-16-12-30(13-17(16)10-18)23(32)19-8-15(11-28(19)2)9-20(31)22-27-21(25)14-29(22)3/h4-6,8,10-11,14H,1,7,9,12-13,25H2,2-3H3,(H,26,33).
What are the key properties of prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate?
prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate has a molecular weight of 462.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[4-[2-(4-amino-1-methylimidazol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate is sourced from PubChem (CID 157371291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).