N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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

C55H50N12O6 — CID 134270334

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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 134270334) has the molecular formula C55H50N12O6 and a molecular weight of 975.08 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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: 134270334
• Molecular Formula: C55H50N12O6
• Molecular Weight: 975.08 g/mol
• Exact Mass: 974.40
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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(C(=O)[C@H](NC(=O)c1ccncn1)c1ccccc1)[C@@H](C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
• InChI: InChI=1S/C55H50N12O6/c1-3-20-66(54(70)48(33-11-6-4-7-12-33)64-52(68)39-16-18-56-30-60-39)32(2)50-58-26-41(62-50)35-22-37-28-73-45-25-36(23-38-29-72-44(24-35)46(37)47(38)45)42-27-59-51(63-42)43-15-10-21-67(43)55(71)49(34-13-8-5-9-14-34)65-53(69)40-17-19-57-31-61-40/h4-9,11-14,16-19,22-27,30-32,43,48-49H,3,10,15,20-21,28-29H2,1-2H3,(H,58,62)(H,59,63)(H,64,68)(H,65,69)/t32-,43-,48+,49+/m0/s1
• InChIKey: YGYMLAZQQIUTFU-HNVXTGNXSA-N
• XLogP: 7.80
• TPSA: 226.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.08
LogP ≤ 5	7.80
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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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 134270334) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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(C(=O)[C@H](NC(=O)c1ccncn1)c1ccccc1)[C@@H](C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1.

What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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 YGYMLAZQQIUTFU-HNVXTGNXSA-N. The full InChI is InChI=1S/C55H50N12O6/c1-3-20-66(54(70)48(33-11-6-4-7-12-33)64-52(68)39-16-18-56-30-60-39)32(2)50-58-26-41(62-50)35-22-37-28-73-45-25-36(23-38-29-72-44(24-35)46(37)47(38)45)42-27-59-51(63-42)43-15-10-21-67(43)55(71)49(34-13-8-5-9-14-34)65-53(69)40-17-19-57-31-61-40/h4-9,11-14,16-19,22-27,30-32,43,48-49H,3,10,15,20-21,28-29H2,1-2H3,(H,58,62)(H,59,63)(H,64,68)(H,65,69)/t32-,43-,48+,49+/m0/s1.

What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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 975.08 g/mol, XLogP of 7.80, 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-[(1S)-1-[[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]-propylamino]ethyl]-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 134270334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).