(2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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

C29H41N5O4S — CID 58137953

About (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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 58137953) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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: 58137953
• Molecular Formula: C29H41N5O4S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.29
• IUPAC Name: (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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)c2c(C)noc2C)cs1)C1CCCCC1
• InChI: InChI=1S/C29H41N5O4S/c1-5-17(2)27(36)31-25(20-10-7-6-8-11-20)29(37)34-14-21-12-9-13-33(21)15-23(34)28-30-22(16-39-28)26(35)24-18(3)32-38-19(24)4/h16-17,20-21,23,25H,5-15H2,1-4H3,(H,31,36)/t17-,21-,23+,25+/m1/s1
• InChIKey: RHEKGXWMPIPGFP-SOHKFWSESA-N
• XLogP: 4.44
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	4.44
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-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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 58137953) is (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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)c2c(C)noc2C)cs1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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 RHEKGXWMPIPGFP-SOHKFWSESA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-5-17(2)27(36)31-25(20-10-7-6-8-11-20)29(37)34-14-21-12-9-13-33(21)15-23(34)28-30-22(16-39-28)26(35)24-18(3)32-38-19(24)4/h16-17,20-21,23,25H,5-15H2,1-4H3,(H,31,36)/t17-,21-,23+,25+/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(3S,8aR)-3-[4-(3,5-dimethyl-1,2-oxazole-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-(3,5-dimethyl-1,2-oxazole-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 555.75 g/mol, XLogP of 4.44, 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-(3,5-dimethyl-1,2-oxazole-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 58137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).