[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C32H44F2N4O5 — CID 58137902

IUPAC[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(C)=O)C1CCCCC1
InChIInChI=1S/C32H44F2N4O5/c1-4-19(2)29(40)35-27(21-10-6-5-7-11-21)31(42)38-16-23-15-32(33,34)18-37(23)17-25(38)30(41)36-28-24-13-9-8-12-22(24)14-26(28)43-20(3)39/h8-9,12-13,19,21,23,25-28H,4-7,10-11,14-18H2,1-3H3,(H,35,40)(H,36,41)/t19-,23-,25+,26+,27+,28+/m1/s1
InChIKeyIRFAAWIWYCGGGF-KADAMKNRSA-N
MW602.72 g/mol
LogP3.36
Rot. Bonds8

About [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 58137902) has the molecular formula C32H44F2N4O5 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID58137902
Molecular FormulaC32H44F2N4O5
Molecular Weight602.72 g/mol
Exact Mass602.33
IUPAC Name[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(C)=O)C1CCCCC1
InChIInChI=1S/C32H44F2N4O5/c1-4-19(2)29(40)35-27(21-10-6-5-7-11-21)31(42)38-16-23-15-32(33,34)18-37(23)17-25(38)30(41)36-28-24-13-9-8-12-22(24)14-26(28)43-20(3)39/h8-9,12-13,19,21,23,25-28H,4-7,10-11,14-18H2,1-3H3,(H,35,40)(H,36,41)/t19-,23-,25+,26+,27+,28+/m1/s1
InChIKeyIRFAAWIWYCGGGF-KADAMKNRSA-N
XLogP3.36
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate 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 [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 58137902) is [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OC(C)=O)C1CCCCC1.
What is the InChIKey of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is IRFAAWIWYCGGGF-KADAMKNRSA-N. The full InChI is InChI=1S/C32H44F2N4O5/c1-4-19(2)29(40)35-27(21-10-6-5-7-11-21)31(42)38-16-23-15-32(33,34)18-37(23)17-25(38)30(41)36-28-24-13-9-8-12-22(24)14-26(28)43-20(3)39/h8-9,12-13,19,21,23,25-28H,4-7,10-11,14-18H2,1-3H3,(H,35,40)(H,36,41)/t19-,23-,25+,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 602.72 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 58137902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).