(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C41H45N3O4S — CID 134830155

IUPAC(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO
InChIInChI=1S/C41H45N3O4S/c1-41(2,3)49(47)44-28-33-26-36(40(46)42-27-31-19-21-35(22-20-31)48-34-17-5-4-6-18-34)43-39(38(33)37(44)23-24-45)32-16-10-15-30(25-32)14-9-13-29-11-7-8-12-29/h4-6,10,15-22,25-26,29,37,45H,7-8,11-13,23-24,27-28H2,1-3H3,(H,42,46)/t37-,49-/m0/s1
InChIKeyYILASOYMXDPOKN-HNKXTRRSSA-N
MW675.90 g/mol
LogP8.10
Rot. Bonds10

About (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 134830155) has the molecular formula C41H45N3O4S and a molecular weight of 675.90 g/mol. Its IUPAC name is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID134830155
Molecular FormulaC41H45N3O4S
Molecular Weight675.90 g/mol
Exact Mass675.31
IUPAC Name(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO
InChIInChI=1S/C41H45N3O4S/c1-41(2,3)49(47)44-28-33-26-36(40(46)42-27-31-19-21-35(22-20-31)48-34-17-5-4-6-18-34)43-39(38(33)37(44)23-24-45)32-16-10-15-30(25-32)14-9-13-29-11-7-8-12-29/h4-6,10,15-22,25-26,29,37,45H,7-8,11-13,23-24,27-28H2,1-3H3,(H,42,46)/t37-,49-/m0/s1
InChIKeyYILASOYMXDPOKN-HNKXTRRSSA-N
XLogP8.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.90
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 134830155) is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO.
What is the InChIKey of (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is YILASOYMXDPOKN-HNKXTRRSSA-N. The full InChI is InChI=1S/C41H45N3O4S/c1-41(2,3)49(47)44-28-33-26-36(40(46)42-27-31-19-21-35(22-20-31)48-34-17-5-4-6-18-34)43-39(38(33)37(44)23-24-45)32-16-10-15-30(25-32)14-9-13-29-11-7-8-12-29/h4-6,10,15-22,25-26,29,37,45H,7-8,11-13,23-24,27-28H2,1-3H3,(H,42,46)/t37-,49-/m0/s1.
What are the key properties of (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 675.90 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 134830155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).