(2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

C28H38N4O4S — CID 58137931

About (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (PubChem CID 58137931) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 58137931
• Molecular Formula: C28H38N4O4S
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.26
• IUPAC Name: (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1nc(C(=O)c2ccoc2)cs1)C1CCCCC1
• InChI: InChI=1S/C28H38N4O4S/c1-3-18(2)26(34)30-24(19-8-5-4-6-9-19)28(35)32-14-21-10-7-12-31(21)15-23(32)27-29-22(17-37-27)25(33)20-11-13-36-16-20/h11,13,16-19,21,23-24H,3-10,12,14-15H2,1-2H3,(H,30,34)/t18-,21-,23+,24+/m1/s1
• InChIKey: PQIVPENFKUMMND-JIYUALFRSA-N
• XLogP: 4.43
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (CID 58137931) is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1nc(C(=O)c2ccoc2)cs1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The InChIKey is PQIVPENFKUMMND-JIYUALFRSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-3-18(2)26(34)30-24(19-8-5-4-6-9-19)28(35)32-14-21-10-7-12-31(21)15-23(32)27-29-22(17-37-27)25(33)20-11-13-36-16-20/h11,13,16-19,21,23-24H,3-10,12,14-15H2,1-2H3,(H,30,34)/t18-,21-,23+,24+/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

(2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide has a molecular weight of 526.70 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(furan-3-carbonyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58137931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).