[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid

C31H42F2N4O6S — CID 126664404

IUPAC[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)C1CCC(O)CC1
InChIInChI=1S/C31H42F2N4O6S/c32-21-10-6-19(7-11-21)28(20-8-13-24(38)14-9-20)29(36-31(40)41)30(39)35-27-5-1-4-26(33)25(27)15-12-23-17-34-22-3-2-16-44(42,43)37(23)18-22/h1,4-7,10-11,20,22-24,28-29,34,36,38,42-43H,2-3,8-9,12-18H2,(H,35,39)(H,40,41)/t20?,22-,23+,24?,28+,29+/m1/s1
InChIKeyAGTUJZKMTGZJMV-SJVSMKLGSA-N
MW636.76 g/mol
LogP4.91
Rot. Bonds9

About [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 126664404) has the molecular formula C31H42F2N4O6S and a molecular weight of 636.76 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID126664404
Molecular FormulaC31H42F2N4O6S
Molecular Weight636.76 g/mol
Exact Mass636.28
IUPAC Name[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)C1CCC(O)CC1
InChIInChI=1S/C31H42F2N4O6S/c32-21-10-6-19(7-11-21)28(20-8-13-24(38)14-9-20)29(36-31(40)41)30(39)35-27-5-1-4-26(33)25(27)15-12-23-17-34-22-3-2-16-44(42,43)37(23)18-22/h1,4-7,10-11,20,22-24,28-29,34,36,38,42-43H,2-3,8-9,12-18H2,(H,35,39)(H,40,41)/t20?,22-,23+,24?,28+,29+/m1/s1
InChIKeyAGTUJZKMTGZJMV-SJVSMKLGSA-N
XLogP4.91
TPSA154.39 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 54.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid 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 [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid (CID 126664404) is [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)C1CCC(O)CC1.
What is the InChIKey of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is AGTUJZKMTGZJMV-SJVSMKLGSA-N. The full InChI is InChI=1S/C31H42F2N4O6S/c32-21-10-6-19(7-11-21)28(20-8-13-24(38)14-9-20)29(36-31(40)41)30(39)35-27-5-1-4-26(33)25(27)15-12-23-17-34-22-3-2-16-44(42,43)37(23)18-22/h1,4-7,10-11,20,22-24,28-29,34,36,38,42-43H,2-3,8-9,12-18H2,(H,35,39)(H,40,41)/t20?,22-,23+,24?,28+,29+/m1/s1.
What are the key properties of [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid?
[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 636.76 g/mol, XLogP of 4.91, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).