N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide

C56H52N10O6 — CID 134270463

About N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide

N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide (PubChem CID 134270463) has the molecular formula C56H52N10O6 and a molecular weight of 961.10 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide
• PubChem CID: 134270463
• Molecular Formula: C56H52N10O6
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.41
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide
• SMILES: CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)c6ccccn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)[C@H](NC(=O)c1ccccn1)c1ccccc1
• InChI: InChI=1S/C56H52N10O6/c1-3-23-65(55(69)51(35-15-7-5-8-16-35)63-53(67)41-19-11-13-21-57-41)31-47-59-29-43(61-47)37-25-39-33-72-46-28-38(26-40-34-71-45(27-37)49(39)50(40)46)44-30-60-48(62-44)32-66(24-4-2)56(70)52(36-17-9-6-10-18-36)64-54(68)42-20-12-14-22-58-42/h5-22,25-30,51-52H,3-4,23-24,31-34H2,1-2H3,(H,59,61)(H,60,62)(H,63,67)(H,64,68)/t51-,52-/m1/s1
• InChIKey: BAMXNOPPRBHRAY-YWSWRHJRSA-N
• XLogP: 8.53
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide (CID 134270463) is N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide is CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)[C@H](NC(=O)c6ccccn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)[C@H](NC(=O)c1ccccn1)c1ccccc1.

What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide?

The InChIKey is BAMXNOPPRBHRAY-YWSWRHJRSA-N. The full InChI is InChI=1S/C56H52N10O6/c1-3-23-65(55(69)51(35-15-7-5-8-16-35)63-53(67)41-19-11-13-21-57-41)31-47-59-29-43(61-47)37-25-39-33-72-46-28-38(26-40-34-71-45(27-37)49(39)50(40)46)44-30-60-48(62-44)32-66(24-4-2)56(70)52(36-17-9-6-10-18-36)64-54(68)42-20-12-14-22-58-42/h5-22,25-30,51-52H,3-4,23-24,31-34H2,1-2H3,(H,59,61)(H,60,62)(H,63,67)(H,64,68)/t51-,52-/m1/s1.

What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide?

N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 961.10 g/mol, XLogP of 8.53, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-oxo-1-phenyl-2-[[5-[13-[2-[[[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 134270463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).