(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide

C31H40F4N4O2S — CID 144917357

IUPAC(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide
SMILESCN1C2CCCN(CC2)C1CCc1c(F)cccc1NC(=O)[C@@H](N)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1.O=S
InChIInChI=1S/C31H40F4N4O.OS/c1-38-23-4-3-18-39(19-15-23)27(38)12-11-24-25(33)5-2-6-26(24)37-30(40)29(36)28(20-7-9-22(32)10-8-20)21-13-16-31(34,35)17-14-21;1-2/h2,5-10,21,23,27-29H,3-4,11-19,36H2,1H3,(H,37,40);/t23?,27?,28-,29+;/m1./s1
InChIKeyZUGICCIAJBVVSY-LJUABQPDSA-N
MW608.75 g/mol
LogP5.56
Rot. Bonds8

About (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide

(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide (PubChem CID 144917357) has the molecular formula C31H40F4N4O2S and a molecular weight of 608.75 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide
PubChem CID144917357
Molecular FormulaC31H40F4N4O2S
Molecular Weight608.75 g/mol
Exact Mass608.28
IUPAC Name(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide
SMILESCN1C2CCCN(CC2)C1CCc1c(F)cccc1NC(=O)[C@@H](N)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1.O=S
InChIInChI=1S/C31H40F4N4O.OS/c1-38-23-4-3-18-39(19-15-23)27(38)12-11-24-25(33)5-2-6-26(24)37-30(40)29(36)28(20-7-9-22(32)10-8-20)21-13-16-31(34,35)17-14-21;1-2/h2,5-10,21,23,27-29H,3-4,11-19,36H2,1H3,(H,37,40);/t23?,27?,28-,29+;/m1./s1
InChIKeyZUGICCIAJBVVSY-LJUABQPDSA-N
XLogP5.56
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide?
The IUPAC name of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide (CID 144917357) is (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide.
What is the SMILES notation for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide?
The canonical SMILES for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide is CN1C2CCCN(CC2)C1CCc1c(F)cccc1NC(=O)[C@@H](N)[C@H](c1ccc(F)cc1)C1CCC(F)(F)CC1.O=S.
What is the InChIKey of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide?
The InChIKey is ZUGICCIAJBVVSY-LJUABQPDSA-N. The full InChI is InChI=1S/C31H40F4N4O.OS/c1-38-23-4-3-18-39(19-15-23)27(38)12-11-24-25(33)5-2-6-26(24)37-30(40)29(36)28(20-7-9-22(32)10-8-20)21-13-16-31(34,35)17-14-21;1-2/h2,5-10,21,23,27-29H,3-4,11-19,36H2,1H3,(H,37,40);/t23?,27?,28-,29+;/m1./s1.
What are the key properties of (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide?
(2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide has a molecular weight of 608.75 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4,4-difluorocyclohexyl)-N-[3-fluoro-2-[2-(6-methyl-1,6-diazabicyclo[3.2.2]nonan-7-yl)ethyl]phenyl]-3-(4-fluorophenyl)propanamide;sulfur monoxide is sourced from PubChem (CID 144917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).