tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C27H32N4O5S — CID 170962671

IUPACtert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C)c1cc2cnccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N4O5S/c1-18(29-24(32)23-15-27(11-12-27)17-30(23)25(33)36-26(2,3)4)22-14-19-16-28-13-10-21(19)31(22)37(34,35)20-8-6-5-7-9-20/h5-10,13-14,16,18,23H,11-12,15,17H2,1-4H3,(H,29,32)/t18-,23+/m1/s1
InChIKeyGQFOODDHUYNDSP-JPYJTQIMSA-N
MW524.64 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 170962671) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID170962671
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Nametert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C)c1cc2cnccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N4O5S/c1-18(29-24(32)23-15-27(11-12-27)17-30(23)25(33)36-26(2,3)4)22-14-19-16-28-13-10-21(19)31(22)37(34,35)20-8-6-5-7-9-20/h5-10,13-14,16,18,23H,11-12,15,17H2,1-4H3,(H,29,32)/t18-,23+/m1/s1
InChIKeyGQFOODDHUYNDSP-JPYJTQIMSA-N
XLogP4.24
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 170962671) is tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is C[C@@H](NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OC(C)(C)C)c1cc2cnccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is GQFOODDHUYNDSP-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-18(29-24(32)23-15-27(11-12-27)17-30(23)25(33)36-26(2,3)4)22-14-19-16-28-13-10-21(19)31(22)37(34,35)20-8-6-5-7-9-20/h5-10,13-14,16,18,23H,11-12,15,17H2,1-4H3,(H,29,32)/t18-,23+/m1/s1.
What are the key properties of tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[(1R)-1-[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 170962671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).