tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate

C31H44FN5O6S — CID 122499015

IUPACtert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC[C@@H](NC(=O)CCNS(=O)(=O)NC(=O)OC(C)(C)C)C(C2)C1
InChIInChI=1S/C31H44FN5O6S/c1-5-31(26(38)14-24-28-21(7-6-8-22(28)32)25-17-33-18-37(24)25)15-19-9-10-23(20(13-19)16-31)35-27(39)11-12-34-44(41,42)36-29(40)43-30(2,3)4/h6-8,17-20,23-24,26,34,38H,5,9-16H2,1-4H3,(H,35,39)(H,36,40)/t19?,20?,23-,24?,26?,31?/m1/s1
InChIKeyACZXMFURKSGQRP-VAPOVFMPSA-N
MW633.79 g/mol
LogP4.18
Rot. Bonds10

About tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate

tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate (PubChem CID 122499015) has the molecular formula C31H44FN5O6S and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate
PubChem CID122499015
Molecular FormulaC31H44FN5O6S
Molecular Weight633.79 g/mol
Exact Mass633.30
IUPAC Nametert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC[C@@H](NC(=O)CCNS(=O)(=O)NC(=O)OC(C)(C)C)C(C2)C1
InChIInChI=1S/C31H44FN5O6S/c1-5-31(26(38)14-24-28-21(7-6-8-22(28)32)25-17-33-18-37(24)25)15-19-9-10-23(20(13-19)16-31)35-27(39)11-12-34-44(41,42)36-29(40)43-30(2,3)4/h6-8,17-20,23-24,26,34,38H,5,9-16H2,1-4H3,(H,35,39)(H,36,40)/t19?,20?,23-,24?,26?,31?/m1/s1
InChIKeyACZXMFURKSGQRP-VAPOVFMPSA-N
XLogP4.18
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate (CID 122499015) is tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC[C@@H](NC(=O)CCNS(=O)(=O)NC(=O)OC(C)(C)C)C(C2)C1.
What is the InChIKey of tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate?
The InChIKey is ACZXMFURKSGQRP-VAPOVFMPSA-N. The full InChI is InChI=1S/C31H44FN5O6S/c1-5-31(26(38)14-24-28-21(7-6-8-22(28)32)25-17-33-18-37(24)25)15-19-9-10-23(20(13-19)16-31)35-27(39)11-12-34-44(41,42)36-29(40)43-30(2,3)4/h6-8,17-20,23-24,26,34,38H,5,9-16H2,1-4H3,(H,35,39)(H,36,40)/t19?,20?,23-,24?,26?,31?/m1/s1.
What are the key properties of tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate?
tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]amino]-3-oxopropyl]sulfamoyl]carbamate is sourced from PubChem (CID 122499015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).