2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C26H31N3O4S2 — CID 178035633

IUPAC2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCC(C)Cc1cc(-c2ccc([C@H]3CCc4nccn43)cc2)c(S(=O)(=O)NC(=O)OCCC2CC2)s1
InChIInChI=1S/C26H31N3O4S2/c1-17(2)15-21-16-22(25(34-21)35(31,32)28-26(30)33-14-11-18-3-4-18)19-5-7-20(8-6-19)23-9-10-24-27-12-13-29(23)24/h5-8,12-13,16-18,23H,3-4,9-11,14-15H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyFULAHZLAGLRAJF-HSZRJFAPSA-N
MW513.69 g/mol
LogP5.56
Rot. Bonds9

About 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 178035633) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Name2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID178035633
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCC(C)Cc1cc(-c2ccc([C@H]3CCc4nccn43)cc2)c(S(=O)(=O)NC(=O)OCCC2CC2)s1
InChIInChI=1S/C26H31N3O4S2/c1-17(2)15-21-16-22(25(34-21)35(31,32)28-26(30)33-14-11-18-3-4-18)19-5-7-20(8-6-19)23-9-10-24-27-12-13-29(23)24/h5-8,12-13,16-18,23H,3-4,9-11,14-15H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeyFULAHZLAGLRAJF-HSZRJFAPSA-N
XLogP5.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 178035633) is 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CC(C)Cc1cc(-c2ccc([C@H]3CCc4nccn43)cc2)c(S(=O)(=O)NC(=O)OCCC2CC2)s1.
What is the InChIKey of 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is FULAHZLAGLRAJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-17(2)15-21-16-22(25(34-21)35(31,32)28-26(30)33-14-11-18-3-4-18)19-5-7-20(8-6-19)23-9-10-24-27-12-13-29(23)24/h5-8,12-13,16-18,23H,3-4,9-11,14-15H2,1-2H3,(H,28,30)/t23-/m1/s1.
What are the key properties of 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 513.69 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl N-[3-[4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 178035633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).