N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C34H49N7O4 — CID 155035976

About N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155035976) has the molecular formula C34H49N7O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155035976
• Molecular Formula: C34H49N7O4
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.38
• IUPAC Name: N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCCC[C@H]2C1
• InChI: InChI=1S/C34H49N7O4/c1-3-30(42)37-28(34(45)41-20-19-40-18-8-7-11-27(40)23-41)21-24-12-14-25(15-13-24)22-35-33(44)31(26-9-5-4-6-10-26)38-32(43)29-16-17-36-39(29)2/h12-17,26-28,31H,3-11,18-23H2,1-2H3,(H,35,44)(H,37,42)(H,38,43)/t27-,28+,31-/m0/s1
• InChIKey: RFDAEJCYSTZHDT-QXIHQKPUSA-N
• XLogP: 2.55
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 155035976) is N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCCC[C@H]2C1.

What is the InChIKey of N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is RFDAEJCYSTZHDT-QXIHQKPUSA-N. The full InChI is InChI=1S/C34H49N7O4/c1-3-30(42)37-28(34(45)41-20-19-40-18-8-7-11-27(40)23-41)21-24-12-14-25(15-13-24)22-35-33(44)31(26-9-5-4-6-10-26)38-32(43)29-16-17-36-39(29)2/h12-17,26-28,31H,3-11,18-23H2,1-2H3,(H,35,44)(H,37,42)(H,38,43)/t27-,28+,31-/m0/s1.

What are the key properties of N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 619.81 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155035976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).