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

C28H40FN5O4 — CID 66972847

IUPAC(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[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)C1CCOCC1
InChIInChI=1S/C28H40FN5O4/c1-17(30-2)26(35)31-24(18-9-12-38-13-10-18)28(37)34-15-20-7-5-11-33(20)16-23(34)27(36)32-25-21-8-4-3-6-19(21)14-22(25)29/h3-4,6,8,17-18,20,22-25,30H,5,7,9-16H2,1-2H3,(H,31,35)(H,32,36)/t17-,20+,22-,23-,24-,25-/m0/s1
InChIKeyQPCYHUJIQUHGEX-KCFNZHMHSA-N
MW529.66 g/mol
LogP0.93
Rot. Bonds7

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

(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 66972847) has the molecular formula C28H40FN5O4 and a molecular weight of 529.66 g/mol. Its IUPAC name is (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID66972847
Molecular FormulaC28H40FN5O4
Molecular Weight529.66 g/mol
Exact Mass529.31
IUPAC Name(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCN[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)C1CCOCC1
InChIInChI=1S/C28H40FN5O4/c1-17(30-2)26(35)31-24(18-9-12-38-13-10-18)28(37)34-15-20-7-5-11-33(20)16-23(34)27(36)32-25-21-8-4-3-6-19(21)14-22(25)29/h3-4,6,8,17-18,20,22-25,30H,5,7,9-16H2,1-2H3,(H,31,35)(H,32,36)/t17-,20+,22-,23-,24-,25-/m0/s1
InChIKeyQPCYHUJIQUHGEX-KCFNZHMHSA-N
XLogP0.93
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (4S)-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-[[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoate
CID 177652682
methyl (4S)-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-[[(2S)-1-[2-(dimethylamino)acetyl]piperidine-2-carbonyl]amino]-5-oxopentanoate
CID 177655905
methyl (4S)-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-[[(1R,3S,4S)-2-[2-(dimethylamino)acetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-5-oxopentanoate
CID 178311034
(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
(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137878
[(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
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-3,3-difluoro-1,2-dihydroinden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137948
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]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 66972445
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
CID 66972551
[(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid
CID 66972552
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 66972555
[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
CID 66972579

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 66972847) is (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CN[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)C1CCOCC1.
What is the InChIKey of (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is QPCYHUJIQUHGEX-KCFNZHMHSA-N. The full InChI is InChI=1S/C28H40FN5O4/c1-17(30-2)26(35)31-24(18-9-12-38-13-10-18)28(37)34-15-20-7-5-11-33(20)16-23(34)27(36)32-25-21-8-4-3-6-19(21)14-22(25)29/h3-4,6,8,17-18,20,22-25,30H,5,7,9-16H2,1-2H3,(H,31,35)(H,32,36)/t17-,20+,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-N-[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 66972847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).