tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C29H34N6O5S — CID 151220071

IUPACtert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccnc3c2cc(CCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)40-28(37)34-16-8-11-25(34)27(36)31-14-12-21-17-24-23(20-18-32-33(4)19-20)13-15-30-26(24)35(21)41(38,39)22-9-6-5-7-10-22/h5-7,9-10,13,15,17-19,25H,8,11-12,14,16H2,1-4H3,(H,31,36)/t25-/m0/s1
InChIKeyNMCBFTZEOODZSV-VWLOTQADSA-N
MW578.70 g/mol
LogP3.73
Rot. Bonds7

About tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 151220071) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID151220071
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Nametert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCn1cc(-c2ccnc3c2cc(CCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)40-28(37)34-16-8-11-25(34)27(36)31-14-12-21-17-24-23(20-18-32-33(4)19-20)13-15-30-26(24)35(21)41(38,39)22-9-6-5-7-10-22/h5-7,9-10,13,15,17-19,25H,8,11-12,14,16H2,1-4H3,(H,31,36)/t25-/m0/s1
InChIKeyNMCBFTZEOODZSV-VWLOTQADSA-N
XLogP3.73
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 151220071) is tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is Cn1cc(-c2ccnc3c2cc(CCNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)n3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NMCBFTZEOODZSV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-29(2,3)40-28(37)34-16-8-11-25(34)27(36)31-14-12-21-17-24-23(20-18-32-33(4)19-20)13-15-30-26(24)35(21)41(38,39)22-9-6-5-7-10-22/h5-7,9-10,13,15,17-19,25H,8,11-12,14,16H2,1-4H3,(H,31,36)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 578.70 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151220071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).