(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

C29H41FN4O4 — CID 58137878

IUPAC(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
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)C1CCOCC1
InChIInChI=1S/C29H41FN4O4/c1-3-18(2)27(35)31-25(19-10-13-38-14-11-19)29(37)34-16-21-8-6-12-33(21)17-24(34)28(36)32-26-22-9-5-4-7-20(22)15-23(26)30/h4-5,7,9,18-19,21,23-26H,3,6,8,10-17H2,1-2H3,(H,31,35)(H,32,36)/t18-,21-,23+,24+,25+,26+/m1/s1
InChIKeyQBPHGHHNJVVMIB-GIXSGZAYSA-N
MW528.67 g/mol
LogP2.37
Rot. Bonds7

About (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

(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 (PubChem CID 58137878) has the molecular formula C29H41FN4O4 and a molecular weight of 528.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58137878
Molecular FormulaC29H41FN4O4
Molecular Weight528.67 g/mol
Exact Mass528.31
IUPAC Name(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
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)C1CCOCC1
InChIInChI=1S/C29H41FN4O4/c1-3-18(2)27(35)31-25(19-10-13-38-14-11-19)29(37)34-16-21-8-6-12-33(21)17-24(34)28(36)32-26-22-9-5-4-7-20(22)15-23(26)30/h4-5,7,9,18-19,21,23-26H,3,6,8,10-17H2,1-2H3,(H,31,35)(H,32,36)/t18-,21-,23+,24+,25+,26+/m1/s1
InChIKeyQBPHGHHNJVVMIB-GIXSGZAYSA-N
XLogP2.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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-[[(2R)-2-methylbutanoyl]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-[[(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)C1CCOCC1.
What is the InChIKey of (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?
The InChIKey is QBPHGHHNJVVMIB-GIXSGZAYSA-N. The full InChI is InChI=1S/C29H41FN4O4/c1-3-18(2)27(35)31-25(19-10-13-38-14-11-19)29(37)34-16-21-8-6-12-33(21)17-24(34)28(36)32-26-22-9-5-4-7-20(22)15-23(26)30/h4-5,7,9,18-19,21,23-26H,3,6,8,10-17H2,1-2H3,(H,31,35)(H,32,36)/t18-,21-,23+,24+,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.67 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[(2R)-2-methylbutanoyl]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 58137878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).