(3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C30H42F3N5O5 — CID 58137850

About (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

(3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 58137850) has the molecular formula C30H42F3N5O5 and a molecular weight of 609.69 g/mol. Its IUPAC name is (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 58137850
• Molecular Formula: C30H42F3N5O5
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.31
• IUPAC Name: (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)C(N)C(F)(F)F)C3CCCCC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
• InChI: InChI=1S/C30H42F3N5O5/c1-2-42-20-14-19-15-38(29(41)25(18-8-4-3-5-9-18)36-28(40)26(34)30(31,32)33)23(17-37(19)16-20)27(39)35-22-12-13-43-24-11-7-6-10-21(22)24/h6-7,10-11,18-20,22-23,25-26H,2-5,8-9,12-17,34H2,1H3,(H,35,39)(H,36,40)/t19-,20-,22-,23+,25+,26?/m1/s1
• InChIKey: JZRRLCWIPUUXDV-BHMIPKMXSA-N
• XLogP: 2.27
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 58137850) is (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

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

The canonical SMILES for (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)C(N)C(F)(F)F)C3CCCCC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.

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

The InChIKey is JZRRLCWIPUUXDV-BHMIPKMXSA-N. The full InChI is InChI=1S/C30H42F3N5O5/c1-2-42-20-14-19-15-38(29(41)25(18-8-4-3-5-9-18)36-28(40)26(34)30(31,32)33)23(17-37(19)16-20)27(39)35-22-12-13-43-24-11-7-6-10-21(22)24/h6-7,10-11,18-20,22-23,25-26H,2-5,8-9,12-17,34H2,1H3,(H,35,39)(H,36,40)/t19-,20-,22-,23+,25+,26?/m1/s1.

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

(3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 58137850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).