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

C54H46N12O6 — CID 118566010

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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
SMILESO=C(NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1)c1ccncn1
InChIInChI=1S/C54H46N12O6/c67-51(37-15-17-55-29-59-37)63-47(31-9-3-1-4-10-31)53(69)65-19-7-13-41(65)49-57-25-39(61-49)33-21-35-27-72-44-24-34(22-36-28-71-43(23-33)45(35)46(36)44)40-26-58-50(62-40)42-14-8-20-66(42)54(70)48(32-11-5-2-6-12-32)64-52(68)38-16-18-56-30-60-38/h1-6,9-12,15-18,21-26,29-30,41-42,47-48H,7-8,13-14,19-20,27-28H2,(H,57,61)(H,58,62)(H,63,67)(H,64,68)/t41-,42-,47+,48?/m0/s1
InChIKeyFYPHLQWKUSZNQD-DMBRHVBFSA-N
MW959.04 g/mol
LogP7.17
Rot. Bonds12

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 118566010) has the molecular formula C54H46N12O6 and a molecular weight of 959.04 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 CID118566010
Molecular FormulaC54H46N12O6
Molecular Weight959.04 g/mol
Exact Mass958.37
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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
SMILESO=C(NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1)c1ccncn1
InChIInChI=1S/C54H46N12O6/c67-51(37-15-17-55-29-59-37)63-47(31-9-3-1-4-10-31)53(69)65-19-7-13-41(65)49-57-25-39(61-49)33-21-35-27-72-44-24-34(22-36-28-71-43(23-33)45(35)46(36)44)40-26-58-50(62-40)42-14-8-20-66(42)54(70)48(32-11-5-2-6-12-32)64-52(68)38-16-18-56-30-60-38/h1-6,9-12,15-18,21-26,29-30,41-42,47-48H,7-8,13-14,19-20,27-28H2,(H,57,61)(H,58,62)(H,63,67)(H,64,68)/t41-,42-,47+,48?/m0/s1
InChIKeyFYPHLQWKUSZNQD-DMBRHVBFSA-N
XLogP7.17
TPSA226.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.04
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 118566010) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 O=C(NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)c6ccncn6)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1)c1ccncn1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 FYPHLQWKUSZNQD-DMBRHVBFSA-N. The full InChI is InChI=1S/C54H46N12O6/c67-51(37-15-17-55-29-59-37)63-47(31-9-3-1-4-10-31)53(69)65-19-7-13-41(65)49-57-25-39(61-49)33-21-35-27-72-44-24-34(22-36-28-71-43(23-33)45(35)46(36)44)40-26-58-50(62-40)42-14-8-20-66(42)54(70)48(32-11-5-2-6-12-32)64-52(68)38-16-18-56-30-60-38/h1-6,9-12,15-18,21-26,29-30,41-42,47-48H,7-8,13-14,19-20,27-28H2,(H,57,61)(H,58,62)(H,63,67)(H,64,68)/t41-,42-,47+,48?/m0/s1.
What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 959.04 g/mol, XLogP of 7.17, 12 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-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-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 118566010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).