(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone

C56H52N12O4 — CID 139299782

IUPAC(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone
SMILESO=C([C@H](Nc1ncccn1)c1ccccc1)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Nc6ncccn6)c6cccc(C7CCC7)c6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C56H52N12O4/c69-53(49(34-10-2-1-3-11-34)65-55-57-18-8-19-58-55)67-22-6-16-43(67)51-61-29-41(63-51)37-25-39-31-72-46-28-38(26-40-32-71-45(27-37)47(39)48(40)46)42-30-62-52(64-42)44-17-7-23-68(44)54(70)50(66-56-59-20-9-21-60-56)36-15-5-14-35(24-36)33-12-4-13-33/h1-3,5,8-11,14-15,18-21,24-30,33,43-44,49-50H,4,6-7,12-13,16-17,22-23,31-32H2,(H,61,63)(H,62,64)(H,57,58,65)(H,59,60,66)/t43-,44-,49+,50+/m0/s1
InChIKeyCPGXVLSVRABOOP-FJRMSSKVSA-N
MW957.11 g/mol
LogP9.80
Rot. Bonds13

About (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone

(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone (PubChem CID 139299782) has the molecular formula C56H52N12O4 and a molecular weight of 957.11 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone
PubChem CID139299782
Molecular FormulaC56H52N12O4
Molecular Weight957.11 g/mol
Exact Mass956.42
IUPAC Name(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone
SMILESO=C([C@H](Nc1ncccn1)c1ccccc1)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Nc6ncccn6)c6cccc(C7CCC7)c6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C56H52N12O4/c69-53(49(34-10-2-1-3-11-34)65-55-57-18-8-19-58-55)67-22-6-16-43(67)51-61-29-41(63-51)37-25-39-31-72-46-28-38(26-40-32-71-45(27-37)47(39)48(40)46)42-30-62-52(64-42)44-17-7-23-68(44)54(70)50(66-56-59-20-9-21-60-56)36-15-5-14-35(24-36)33-12-4-13-33/h1-3,5,8-11,14-15,18-21,24-30,33,43-44,49-50H,4,6-7,12-13,16-17,22-23,31-32H2,(H,61,63)(H,62,64)(H,57,58,65)(H,59,60,66)/t43-,44-,49+,50+/m0/s1
InChIKeyCPGXVLSVRABOOP-FJRMSSKVSA-N
XLogP9.80
TPSA192.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.11
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone?
The IUPAC name of (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone (CID 139299782) is (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone is O=C([C@H](Nc1ncccn1)c1ccccc1)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Nc6ncccn6)c6cccc(C7CCC7)c6)[nH]5)cc(c2-4)OC3)[nH]1.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone?
The InChIKey is CPGXVLSVRABOOP-FJRMSSKVSA-N. The full InChI is InChI=1S/C56H52N12O4/c69-53(49(34-10-2-1-3-11-34)65-55-57-18-8-19-58-55)67-22-6-16-43(67)51-61-29-41(63-51)37-25-39-31-72-46-28-38(26-40-32-71-45(27-37)47(39)48(40)46)42-30-62-52(64-42)44-17-7-23-68(44)54(70)50(66-56-59-20-9-21-60-56)36-15-5-14-35(24-36)33-12-4-13-33/h1-3,5,8-11,14-15,18-21,24-30,33,43-44,49-50H,4,6-7,12-13,16-17,22-23,31-32H2,(H,61,63)(H,62,64)(H,57,58,65)(H,59,60,66)/t43-,44-,49+,50+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone?
(2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone has a molecular weight of 957.11 g/mol, XLogP of 9.80, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(3-cyclobutylphenyl)-2-(pyrimidin-2-ylamino)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]-2-phenyl-2-(pyrimidin-2-ylamino)ethanone is sourced from PubChem (CID 139299782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).