tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate

C28H27N5O6S — CID 139568915

IUPACtert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H27N5O6S/c1-28(2,3)39-27(36)31-20(17-32-25(34)22-11-7-8-12-23(22)26(32)35)14-19-13-18-15-30-33(24(18)16-29-19)40(37,38)21-9-5-4-6-10-21/h4-13,15-16,20H,14,17H2,1-3H3,(H,31,36)/t20-/m0/s1
InChIKeyXKHOHVAFFRFGAM-FQEVSTJZSA-N
MW561.62 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate (PubChem CID 139568915) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate
PubChem CID139568915
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC Nametert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H27N5O6S/c1-28(2,3)39-27(36)31-20(17-32-25(34)22-11-7-8-12-23(22)26(32)35)14-19-13-18-15-30-33(24(18)16-29-19)40(37,38)21-9-5-4-6-10-21/h4-13,15-16,20H,14,17H2,1-3H3,(H,31,36)/t20-/m0/s1
InChIKeyXKHOHVAFFRFGAM-FQEVSTJZSA-N
XLogP3.40
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate (CID 139568915) is tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc2cnn(S(=O)(=O)c3ccccc3)c2cn1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate?
The InChIKey is XKHOHVAFFRFGAM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-28(2,3)39-27(36)31-20(17-32-25(34)22-11-7-8-12-23(22)26(32)35)14-19-13-18-15-30-33(24(18)16-29-19)40(37,38)21-9-5-4-6-10-21/h4-13,15-16,20H,14,17H2,1-3H3,(H,31,36)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate has a molecular weight of 561.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 139568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).