N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide

C54H48N12O6 — CID 134270600

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 134270600) has the molecular formula C54H48N12O6 and a molecular weight of 961.06 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide
• PubChem CID: 134270600
• Molecular Formula: C54H48N12O6
• Molecular Weight: 961.06 g/mol
• Exact Mass: 960.38
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide
• SMILES: CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)[C@H](NC(=O)c1ccncn1)c1ccccc1
• InChI: InChI=1S/C54H48N12O6/c1-2-19-65(53(69)48(32-10-5-3-6-11-32)63-51(67)38-15-17-55-30-59-38)27-45-57-25-40(61-45)34-21-36-28-72-44-24-35(22-37-29-71-43(23-34)46(36)47(37)44)41-26-58-50(62-41)42-14-9-20-66(42)54(70)49(33-12-7-4-8-13-33)64-52(68)39-16-18-56-31-60-39/h3-8,10-13,15-18,21-26,30-31,42,48-49H,2,9,14,19-20,27-29H2,1H3,(H,57,61)(H,58,62)(H,63,67)(H,64,68)/t42-,48+,49+/m0/s1
• InChIKey: RHXJCDQWJALAMP-FVKJYKRZSA-N
• XLogP: 7.24
• TPSA: 226.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.06
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide (CID 134270600) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide is CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)[C@H](NC(=O)c1ccncn1)c1ccccc1.

What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide?

The InChIKey is RHXJCDQWJALAMP-FVKJYKRZSA-N. The full InChI is InChI=1S/C54H48N12O6/c1-2-19-65(53(69)48(32-10-5-3-6-11-32)63-51(67)38-15-17-55-30-59-38)27-45-57-25-40(61-45)34-21-36-28-72-44-24-35(22-37-29-71-43(23-34)46(36)47(37)44)41-26-58-50(62-41)42-14-9-20-66(42)54(70)49(33-12-7-4-8-13-33)64-52(68)39-16-18-56-31-60-39/h3-8,10-13,15-18,21-26,30-31,42,48-49H,2,9,14,19-20,27-29H2,1H3,(H,57,61)(H,58,62)(H,63,67)(H,64,68)/t42-,48+,49+/m0/s1.

What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide?

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 961.06 g/mol, XLogP of 7.24, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[[[(2R)-2-phenyl-2-(pyrimidine-4-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]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134270600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).