4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide

C17H27N5O5S — CID 138381738

IUPAC4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CC2CN(C(=O)CCc3cn[nH]c3)CC2(CO)C1
InChIInChI=1S/C17H27N5O5S/c18-28(26,27)5-1-2-15(24)21-8-14-9-22(11-17(14,10-21)12-23)16(25)4-3-13-6-19-20-7-13/h6-7,14,23H,1-5,8-12H2,(H,19,20)(H2,18,26,27)
InChIKeyJEHOKCCRJUAAOW-UHFFFAOYSA-N
MW413.50 g/mol
LogP-1.31
Rot. Bonds8

About 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide

4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide (PubChem CID 138381738) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

Compound Name4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide
PubChem CID138381738
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Name4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCC(=O)N1CC2CN(C(=O)CCc3cn[nH]c3)CC2(CO)C1
InChIInChI=1S/C17H27N5O5S/c18-28(26,27)5-1-2-15(24)21-8-14-9-22(11-17(14,10-21)12-23)16(25)4-3-13-6-19-20-7-13/h6-7,14,23H,1-5,8-12H2,(H,19,20)(H2,18,26,27)
InChIKeyJEHOKCCRJUAAOW-UHFFFAOYSA-N
XLogP-1.31
TPSA149.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide?
The IUPAC name of 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide (CID 138381738) is 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide.
What is the SMILES notation for 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide?
The canonical SMILES for 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide is NS(=O)(=O)CCCC(=O)N1CC2CN(C(=O)CCc3cn[nH]c3)CC2(CO)C1.
What is the InChIKey of 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide?
The InChIKey is JEHOKCCRJUAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c18-28(26,27)5-1-2-15(24)21-8-14-9-22(11-17(14,10-21)12-23)16(25)4-3-13-6-19-20-7-13/h6-7,14,23H,1-5,8-12H2,(H,19,20)(H2,18,26,27).
What are the key properties of 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide?
4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of -1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-(hydroxymethyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 138381738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).