tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate

C24H29N5O6S — CID 164523849

IUPACtert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1)c1ccc2ccn(S(=O)(=O)C3(C)C=CC=CC3)c2n1
InChIInChI=1S/C24H29N5O6S/c1-23(2,3)35-22(32)28-15-17(25-21(28)31)20(30)27(5)18-10-9-16-11-14-29(19(16)26-18)36(33,34)24(4)12-7-6-8-13-24/h6-12,14,17H,13,15H2,1-5H3,(H,25,31)/t17-,24?/m0/s1
InChIKeyMXTHKAIEANFCRE-KEJDIYNNSA-N
MW515.59 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 164523849) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID164523849
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nametert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate
SMILESCN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1)c1ccc2ccn(S(=O)(=O)C3(C)C=CC=CC3)c2n1
InChIInChI=1S/C24H29N5O6S/c1-23(2,3)35-22(32)28-15-17(25-21(28)31)20(30)27(5)18-10-9-16-11-14-29(19(16)26-18)36(33,34)24(4)12-7-6-8-13-24/h6-12,14,17H,13,15H2,1-5H3,(H,25,31)/t17-,24?/m0/s1
InChIKeyMXTHKAIEANFCRE-KEJDIYNNSA-N
XLogP2.78
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate (CID 164523849) is tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate is CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)N1)c1ccc2ccn(S(=O)(=O)C3(C)C=CC=CC3)c2n1.
What is the InChIKey of tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is MXTHKAIEANFCRE-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-23(2,3)35-22(32)28-15-17(25-21(28)31)20(30)27(5)18-10-9-16-11-14-29(19(16)26-18)36(33,34)24(4)12-7-6-8-13-24/h6-12,14,17H,13,15H2,1-5H3,(H,25,31)/t17-,24?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[methyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]carbamoyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 164523849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).