(3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C30H42F2N4O4 — CID 58137803

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

(3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 58137803) has the molecular formula C30H42F2N4O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 58137803
• Molecular Formula: C30H42F2N4O4
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1
• InChI: InChI=1S/C30H42F2N4O4/c1-3-19(2)27(37)34-26(20-10-13-30(31,32)14-11-20)29(39)36-17-21-7-6-15-35(21)18-24(36)28(38)33-23-12-16-40-25-9-5-4-8-22(23)25/h4-5,8-9,19-21,23-24,26H,3,6-7,10-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,21+,23-,24+,26+/m1/s1
• InChIKey: USXDKZMTKJTJKD-IVOSVMLZSA-N
• XLogP: 3.66
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 58137803) is (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-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]1CCOc2ccccc21)C1CCC(F)(F)CC1.

What is the InChIKey of (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is USXDKZMTKJTJKD-IVOSVMLZSA-N. The full InChI is InChI=1S/C30H42F2N4O4/c1-3-19(2)27(37)34-26(20-10-13-30(31,32)14-11-20)29(39)36-17-21-7-6-15-35(21)18-24(36)28(38)33-23-12-16-40-25-9-5-4-8-22(23)25/h4-5,8-9,19-21,23-24,26H,3,6-7,10-18H2,1-2H3,(H,33,38)(H,34,37)/t19-,21+,23-,24+,26+/m1/s1.

What are the key properties of (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 560.69 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 58137803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).