(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C30H43FN4O3 — CID 58137818

IUPAC(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C30H43FN4O3/c1-3-19(2)28(36)32-26(20-10-5-4-6-11-20)30(38)35-17-22-13-9-15-34(22)18-25(35)29(37)33-27-23-14-8-7-12-21(23)16-24(27)31/h7-8,12,14,19-20,22,24-27H,3-6,9-11,13,15-18H2,1-2H3,(H,32,36)(H,33,37)/t19-,22-,24+,25+,26+,27+/m1/s1
InChIKeyRDWYIVFHBAOMRI-DIHFDMNJSA-N
MW526.70 g/mol
LogP3.52
Rot. Bonds7

About (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 58137818) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID58137818
Molecular FormulaC30H43FN4O3
Molecular Weight526.70 g/mol
Exact Mass526.33
IUPAC Name(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1
InChIInChI=1S/C30H43FN4O3/c1-3-19(2)28(36)32-26(20-10-5-4-6-11-20)30(38)35-17-22-13-9-15-34(22)18-25(35)29(37)33-27-23-14-8-7-12-21(23)16-24(27)31/h7-8,12,14,19-20,22,24-27H,3-6,9-11,13,15-18H2,1-2H3,(H,32,36)(H,33,37)/t19-,22-,24+,25+,26+,27+/m1/s1
InChIKeyRDWYIVFHBAOMRI-DIHFDMNJSA-N
XLogP3.52
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11569527
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
(2S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidine-2-carboxamide
CID 11166263
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11236902
(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidine-2-carboxamide
CID 11750738
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2,3-dihydro-1H-inden-1-ylamino)acetamide
CID 23644771
(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(2S)-2-(methylamino)propanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138071
(3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydroindolizine-3-carboxamide
CID 23646362

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 58137818) is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1F)C1CCCCC1.
What is the InChIKey of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is RDWYIVFHBAOMRI-DIHFDMNJSA-N. The full InChI is InChI=1S/C30H43FN4O3/c1-3-19(2)28(36)32-26(20-10-5-4-6-11-20)30(38)35-17-22-13-9-15-34(22)18-25(35)29(37)33-27-23-14-8-7-12-21(23)16-24(27)31/h7-8,12,14,19-20,22,24-27H,3-6,9-11,13,15-18H2,1-2H3,(H,32,36)(H,33,37)/t19-,22-,24+,25+,26+,27+/m1/s1.
What are the key properties of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 58137818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).