methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate

C36H45N5O8S — CID 162312058

IUPACmethyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(C(=O)OC)o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O
InChIInChI=1S/C36H43N5O7S.H2O/c1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;/h9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;1H2/t28-,49?;/m0./s1
InChIKeyGYSYUKMXBUZQHF-RNLKTHBDSA-N
MW707.85 g/mol
LogP4.47
Rot. Bonds14

About methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate

methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate (PubChem CID 162312058) has the molecular formula C36H45N5O8S and a molecular weight of 707.85 g/mol. Its IUPAC name is methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate
PubChem CID162312058
Molecular FormulaC36H45N5O8S
Molecular Weight707.85 g/mol
Exact Mass707.30
IUPAC Namemethyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(C(=O)OC)o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O
InChIInChI=1S/C36H43N5O7S.H2O/c1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;/h9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;1H2/t28-,49?;/m0./s1
InChIKeyGYSYUKMXBUZQHF-RNLKTHBDSA-N
XLogP4.47
TPSA178.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate?
The IUPAC name of methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate (CID 162312058) is methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate.
What is the SMILES notation for methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate?
The canonical SMILES for methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(C(=O)OC)o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.
What is the InChIKey of methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate?
The InChIKey is GYSYUKMXBUZQHF-RNLKTHBDSA-N. The full InChI is InChI=1S/C36H43N5O7S.H2O/c1-5-7-17-39(18-8-6-2)35(44)30-19-24(3)41(37-30)31-14-13-27(38-49(46)33-16-15-32(48-33)36(45)47-4)21-29(31)34(43)40-22-26-12-10-9-11-25(26)20-28(40)23-42;/h9-16,19,21,28,38,42H,5-8,17-18,20,22-23H2,1-4H3;1H2/t28-,49?;/m0./s1.
What are the key properties of methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate?
methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate has a molecular weight of 707.85 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]sulfinamoylfuran-2-carboxylate;hydrate is sourced from PubChem (CID 162312058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).