N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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 154677485

IUPACN-[(1S)-2-[[4-[(2R)-3-[(9aR)-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
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCCC[C@@H]2C1
InChIInChI=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+/m1/s1
InChIKeyRFDAEJCYSTZHDT-WUNLWTINSA-N
MW619.81 g/mol
LogP2.55
Rot. Bonds11

About N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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-[(9aR)-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 154677485) has the molecular formula C34H49N7O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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 NameN-[(1S)-2-[[4-[(2R)-3-[(9aR)-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 CID154677485
Molecular FormulaC34H49N7O4
Molecular Weight619.81 g/mol
Exact Mass619.38
IUPAC NameN-[(1S)-2-[[4-[(2R)-3-[(9aR)-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
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN2CCCC[C@@H]2C1
InChIInChI=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+/m1/s1
InChIKeyRFDAEJCYSTZHDT-WUNLWTINSA-N
XLogP2.55
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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-[(9aR)-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 154677485) is N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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-[(9aR)-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-[(9aR)-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-[(9aR)-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-WUNLWTINSA-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+/m1/s1.
What are the key properties of N-[(1S)-2-[[4-[(2R)-3-[(9aR)-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-[(9aR)-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-[(9aR)-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 154677485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).