1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea

C54H50N12O4 — CID 90840174

IUPAC1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)Nc5cccnc5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C54H50N12O4/c67-51(47(39-11-3-1-4-12-39)63-53(69)59-41-15-7-27-55-31-41)65-29-9-17-45(65)49-57-33-43(61-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-58-50(62-44)46-18-10-30-66(46)52(68)48(40-13-5-2-6-14-40)64-54(70)60-42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,45-48H,9-10,17-18,29-30H2,(H,57,61)(H,58,62)(H2,59,63,69)(H2,60,64,70)/t45?,46?,47-,48-/m1/s1
InChIKeyPGNCMSVERQPZBR-OJFHFFLRSA-N
MW931.07 g/mol
LogP9.38
Rot. Bonds13

About 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea

1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea (PubChem CID 90840174) has the molecular formula C54H50N12O4 and a molecular weight of 931.07 g/mol. Its IUPAC name is 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea
PubChem CID90840174
Molecular FormulaC54H50N12O4
Molecular Weight931.07 g/mol
Exact Mass930.41
IUPAC Name1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)Nc5cccnc5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C54H50N12O4/c67-51(47(39-11-3-1-4-12-39)63-53(69)59-41-15-7-27-55-31-41)65-29-9-17-45(65)49-57-33-43(61-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-58-50(62-44)46-18-10-30-66(46)52(68)48(40-13-5-2-6-14-40)64-54(70)60-42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,45-48H,9-10,17-18,29-30H2,(H,57,61)(H,58,62)(H2,59,63,69)(H2,60,64,70)/t45?,46?,47-,48-/m1/s1
InChIKeyPGNCMSVERQPZBR-OJFHFFLRSA-N
XLogP9.38
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.07
LogP ≤ 59.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea (CID 90840174) is 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@H](NC(=O)Nc5cccnc5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea?
The InChIKey is PGNCMSVERQPZBR-OJFHFFLRSA-N. The full InChI is InChI=1S/C54H50N12O4/c67-51(47(39-11-3-1-4-12-39)63-53(69)59-41-15-7-27-55-31-41)65-29-9-17-45(65)49-57-33-43(61-49)37-23-19-35(20-24-37)36-21-25-38(26-22-36)44-34-58-50(62-44)46-18-10-30-66(46)52(68)48(40-13-5-2-6-14-40)64-54(70)60-42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,45-48H,9-10,17-18,29-30H2,(H,57,61)(H,58,62)(H2,59,63,69)(H2,60,64,70)/t45?,46?,47-,48-/m1/s1.
What are the key properties of 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea?
1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea has a molecular weight of 931.07 g/mol, XLogP of 9.38, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[1-[(2R)-2-phenyl-2-(pyridin-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 90840174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).