tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate

C28H33N5O8S — CID 170962907

IUPACtert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3n1S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C28H33N5O8S/c1-27(2,3)41-26(36)31-17-24(34)32-18-28(39-11-12-40-28)14-23(32)25(35)30-16-20-13-19-15-29-10-9-22(19)33(20)42(37,38)21-7-5-4-6-8-21/h4-10,13,15,23H,11-12,14,16-18H2,1-3H3,(H,30,35)(H,31,36)/t23-/m0/s1
InChIKeyFQTWLYIKJRBFPT-QHCPKHFHSA-N
MW599.67 g/mol
LogP1.76
Rot. Bonds7

About tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate (PubChem CID 170962907) has the molecular formula C28H33N5O8S and a molecular weight of 599.67 g/mol. Its IUPAC name is tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
PubChem CID170962907
Molecular FormulaC28H33N5O8S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC Nametert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3n1S(=O)(=O)c1ccccc1)OCCO2
InChIInChI=1S/C28H33N5O8S/c1-27(2,3)41-26(36)31-17-24(34)32-18-28(39-11-12-40-28)14-23(32)25(35)30-16-20-13-19-15-29-10-9-22(19)33(20)42(37,38)21-7-5-4-6-8-21/h4-10,13,15,23H,11-12,14,16-18H2,1-3H3,(H,30,35)(H,31,36)/t23-/m0/s1
InChIKeyFQTWLYIKJRBFPT-QHCPKHFHSA-N
XLogP1.76
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate 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 N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate (CID 170962907) is tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3n1S(=O)(=O)c1ccccc1)OCCO2.
What is the InChIKey of tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
The InChIKey is FQTWLYIKJRBFPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N5O8S/c1-27(2,3)41-26(36)31-17-24(34)32-18-28(39-11-12-40-28)14-23(32)25(35)30-16-20-13-19-15-29-10-9-22(19)33(20)42(37,38)21-7-5-4-6-8-21/h4-10,13,15,23H,11-12,14,16-18H2,1-3H3,(H,30,35)(H,31,36)/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate has a molecular weight of 599.67 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(8S)-8-[[1-(benzenesulfonyl)pyrrolo[3,2-c]pyridin-2-yl]methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 170962907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).