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

C30H40N4O3S — CID 58137868

About (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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-benzoyl-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 58137868) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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-benzoyl-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: 58137868
• Molecular Formula: C30H40N4O3S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.28
• IUPAC Name: (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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)c2ccccc2)cs1)C1CCCCC1
• InChI: InChI=1S/C30H40N4O3S/c1-3-20(2)28(36)32-26(21-11-6-4-7-12-21)30(37)34-17-23-15-10-16-33(23)18-25(34)29-31-24(19-38-29)27(35)22-13-8-5-9-14-22/h5,8-9,13-14,19-21,23,25-26H,3-4,6-7,10-12,15-18H2,1-2H3,(H,32,36)/t20-,23-,25+,26+/m1/s1
• InChIKey: WQFTZBQPGFBLEG-HDDJIDQQSA-N
• XLogP: 4.83
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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-benzoyl-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 58137868) is (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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-benzoyl-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-benzoyl-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)c2ccccc2)cs1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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 WQFTZBQPGFBLEG-HDDJIDQQSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-3-20(2)28(36)32-26(21-11-6-4-7-12-21)30(37)34-17-23-15-10-16-33(23)18-25(34)29-31-24(19-38-29)27(35)22-13-8-5-9-14-22/h5,8-9,13-14,19-21,23,25-26H,3-4,6-7,10-12,15-18H2,1-2H3,(H,32,36)/t20-,23-,25+,26+/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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-benzoyl-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 536.74 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(3S,8aR)-3-(4-benzoyl-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 58137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).