(2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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

C28H40N6O3S — CID 58137865

About (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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 58137865) has the molecular formula C28H40N6O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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: 58137865
• Molecular Formula: C28H40N6O3S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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)c2cnn(C)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C28H40N6O3S/c1-4-18(2)26(36)31-24(19-9-6-5-7-10-19)28(37)34-15-21-11-8-12-33(21)16-23(34)27-30-22(17-38-27)25(35)20-13-29-32(3)14-20/h13-14,17-19,21,23-24H,4-12,15-16H2,1-3H3,(H,31,36)/t18-,21-,23+,24+/m1/s1
• InChIKey: SKASUTOVXDASTB-JIYUALFRSA-N
• XLogP: 3.57
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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 58137865) is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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)c2cnn(C)c2)cs1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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 SKASUTOVXDASTB-JIYUALFRSA-N. The full InChI is InChI=1S/C28H40N6O3S/c1-4-18(2)26(36)31-24(19-9-6-5-7-10-19)28(37)34-15-21-11-8-12-33(21)16-23(34)27-30-22(17-38-27)25(35)20-13-29-32(3)14-20/h13-14,17-19,21,23-24H,4-12,15-16H2,1-3H3,(H,31,36)/t18-,21-,23+,24+/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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-(1-methylpyrazole-4-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 540.73 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(1-methylpyrazole-4-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 58137865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).