(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

C33H40F2N4O3S — CID 126664420

IUPAC(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C33H40F2N4O3S/c34-25-13-11-22(12-14-25)31(24-10-9-21-4-1-5-23(21)18-24)32(36)33(40)38-30-8-2-7-29(35)28(30)16-15-27-19-37-26-6-3-17-43(41,42)39(27)20-26/h2,7-14,18,26-27,31-32,37,41-42H,1,3-6,15-17,19-20,36H2,(H,38,40)/t26?,27?,31-,32-/m0/s1
InChIKeyFIAADRGOGGKZAS-IFTRWUBBSA-N
MW610.77 g/mol
LogP5.59
Rot. Bonds8

About (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 126664420) has the molecular formula C33H40F2N4O3S and a molecular weight of 610.77 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
PubChem CID126664420
Molecular FormulaC33H40F2N4O3S
Molecular Weight610.77 g/mol
Exact Mass610.28
IUPAC Name(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C33H40F2N4O3S/c34-25-13-11-22(12-14-25)31(24-10-9-21-4-1-5-23(21)18-24)32(36)33(40)38-30-8-2-7-29(35)28(30)16-15-27-19-37-26-6-3-17-43(41,42)39(27)20-26/h2,7-14,18,26-27,31-32,37,41-42H,1,3-6,15-17,19-20,36H2,(H,38,40)/t26?,27?,31-,32-/m0/s1
InChIKeyFIAADRGOGGKZAS-IFTRWUBBSA-N
XLogP5.59
TPSA110.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide (CID 126664420) is (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(O)(O)N1C2)[C@@H](c1ccc(F)cc1)c1ccc2c(c1)CCC2.
What is the InChIKey of (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is FIAADRGOGGKZAS-IFTRWUBBSA-N. The full InChI is InChI=1S/C33H40F2N4O3S/c34-25-13-11-22(12-14-25)31(24-10-9-21-4-1-5-23(21)18-24)32(36)33(40)38-30-8-2-7-29(35)28(30)16-15-27-19-37-26-6-3-17-43(41,42)39(27)20-26/h2,7-14,18,26-27,31-32,37,41-42H,1,3-6,15-17,19-20,36H2,(H,38,40)/t26?,27?,31-,32-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide?
(2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 610.77 g/mol, XLogP of 5.59, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)-N-[2-[2-(2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 126664420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).