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

C28H41N5O4 — CID 58137847

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

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 58137847) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 58137847
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)NC1COc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C28H41N5O4/c1-18(29-2)26(34)31-25(19-9-4-3-5-10-19)28(36)33-15-20-11-8-14-32(20)16-23(33)27(35)30-22-17-37-24-13-7-6-12-21(22)24/h6-7,12-13,18-20,22-23,25,29H,3-5,8-11,14-17H2,1-2H3,(H,30,35)(H,31,34)/t18-,20+,22?,23-,25-/m0/s1
• InChIKey: RFJRNTOMKHSWJQ-AQCOMZPGSA-N
• XLogP: 1.58
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 58137847) is (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-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-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-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)NC1COc2ccccc21)C1CCCCC1.

What is the InChIKey of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is RFJRNTOMKHSWJQ-AQCOMZPGSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-18(29-2)26(34)31-25(19-9-4-3-5-10-19)28(36)33-15-20-11-8-14-32(20)16-23(33)27(35)30-22-17-37-24-13-7-6-12-21(22)24/h6-7,12-13,18-20,22-23,25,29H,3-5,8-11,14-17H2,1-2H3,(H,30,35)(H,31,34)/t18-,20+,22?,23-,25-/m0/s1.

What are the key properties of (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 58137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).