N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen

C34H56N4O2 — CID 143710007

About N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen

N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen (PubChem CID 143710007) has the molecular formula C34H56N4O2 and a molecular weight of 552.85 g/mol. Its IUPAC name is N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen
• PubChem CID: 143710007
• Molecular Formula: C34H56N4O2
• Molecular Weight: 552.85 g/mol
• Exact Mass: 552.44
• IUPAC Name: N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen
• SMILES: CC.CC.CC(C)c1ccc(-c2ccccc2Cn2cccc(C(=O)N[C@H](C)CCCNC3(N)C=C3)c2=O)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H36N4O2.2C2H6.4H2/c1-21(2)23-12-14-24(15-13-23)26-10-5-4-9-25(26)20-34-19-7-11-27(29(34)36)28(35)33-22(3)8-6-18-32-30(31)16-17-30;2*1-2;;;;/h4-5,7,9-17,19,21-22,32H,6,8,18,20,31H2,1-3H3,(H,33,35);2*1-2H3;4*1H/t22-;;;;;;/m1....../s1
• InChIKey: KKAVTYWEMDQLJA-JIWWJGCYSA-N
• XLogP: 7.44
• TPSA: 89.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.85
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen?

The IUPAC name of N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen (CID 143710007) is N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen.

What is the SMILES notation for N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen?

The canonical SMILES for N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen is CC.CC.CC(C)c1ccc(-c2ccccc2Cn2cccc(C(=O)N[C@H](C)CCCNC3(N)C=C3)c2=O)cc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen?

The InChIKey is KKAVTYWEMDQLJA-JIWWJGCYSA-N. The full InChI is InChI=1S/C30H36N4O2.2C2H6.4H2/c1-21(2)23-12-14-24(15-13-23)26-10-5-4-9-25(26)20-34-19-7-11-27(29(34)36)28(35)33-22(3)8-6-18-32-30(31)16-17-30;2*1-2;;;;/h4-5,7,9-17,19,21-22,32H,6,8,18,20,31H2,1-3H3,(H,33,35);2*1-2H3;4*1H/t22-;;;;;;/m1....../s1.

What are the key properties of N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen?

N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen has a molecular weight of 552.85 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-[(1-aminocycloprop-2-en-1-yl)amino]pentan-2-yl]-2-oxo-1-[[2-(4-propan-2-ylphenyl)phenyl]methyl]pyridine-3-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 143710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).