2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate

C56H65N9O13 — CID 159298852

About 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate (PubChem CID 159298852) has the molecular formula C56H65N9O13 and a molecular weight of 1072.19 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
• PubChem CID: 159298852
• Molecular Formula: C56H65N9O13
• Molecular Weight: 1072.19 g/mol
• Exact Mass: 1071.47
• IUPAC Name: 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate
• SMILES: COC(=O)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.[H]/N=C(\NC(=O)OC)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
• InChI: InChI=1S/C25H30N4O5.C23H28N4O3.C8H7NO5/c1-3-7-21(34-20-9-6-8-17(16-20)23(26)28-25(32)33-2)24(31)27-18-11-13-19(14-12-18)29-15-5-4-10-22(29)30;1-2-6-20(30-19-8-5-7-16(15-19)22(24)25)23(29)26-17-10-12-18(13-11-17)27-14-4-3-9-21(27)28;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12/h6,8-9,11-14,16,21H,3-5,7,10,15H2,1-2H3,(H,27,31)(H2,26,28,32);5,7-8,10-13,15,20H,2-4,6,9,14H2,1H3,(H3,24,25)(H,26,29);2-5H,1H3
• InChIKey: LBBNHJHRFSIYQA-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 308.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1072.19
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?

The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate (CID 159298852) is 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate.

What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?

The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate is COC(=O)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.[H]/N=C(\NC(=O)OC)c1cccc(OC(CCC)C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.

What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?

The InChIKey is LBBNHJHRFSIYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5.C23H28N4O3.C8H7NO5/c1-3-7-21(34-20-9-6-8-17(16-20)23(26)28-25(32)33-2)24(31)27-18-11-13-19(14-12-18)29-15-5-4-10-22(29)30;1-2-6-20(30-19-8-5-7-16(15-19)22(24)25)23(29)26-17-10-12-18(13-11-17)27-14-4-3-9-21(27)28;1-13-8(10)14-7-4-2-6(3-5-7)9(11)12/h6,8-9,11-14,16,21H,3-5,7,10,15H2,1-2H3,(H,27,31)(H2,26,28,32);5,7-8,10-13,15,20H,2-4,6,9,14H2,1H3,(H3,24,25)(H,26,29);2-5H,1H3.

What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate?

2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate has a molecular weight of 1072.19 g/mol, XLogP of 9.48, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide;methyl (4-nitrophenyl) carbonate;methyl N-[3-[1-oxo-1-[4-(2-oxopiperidin-1-yl)anilino]pentan-2-yl]oxybenzenecarboximidoyl]carbamate is sourced from PubChem (CID 159298852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).