(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C30H33FN8O4 — CID 66769588

IUPAC(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)cn3)cc2F)[nH]1
InChIInChI=1S/C30H33FN8O4/c1-30(2,3)43-29(42)39-11-5-7-24(39)27-35-16-22(37-27)19-9-8-17(12-20(19)31)25-32-13-18(14-33-25)21-15-34-26(36-21)23-6-4-10-38(23)28(40)41/h8-9,12-16,23-24H,4-7,10-11H2,1-3H3,(H,34,36)(H,35,37)(H,40,41)/t23-,24-/m0/s1
InChIKeyJHUQZROLAYTXFB-ZEQRLZLVSA-N
MW588.64 g/mol
LogP5.95
Rot. Bonds5

About (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66769588) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID66769588
Molecular FormulaC30H33FN8O4
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Name(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)cn3)cc2F)[nH]1
InChIInChI=1S/C30H33FN8O4/c1-30(2,3)43-29(42)39-11-5-7-24(39)27-35-16-22(37-27)19-9-8-17(12-20(19)31)25-32-13-18(14-33-25)21-15-34-26(36-21)23-6-4-10-38(23)28(40)41/h8-9,12-16,23-24H,4-7,10-11H2,1-3H3,(H,34,36)(H,35,37)(H,40,41)/t23-,24-/m0/s1
InChIKeyJHUQZROLAYTXFB-ZEQRLZLVSA-N
XLogP5.95
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66769588) is (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)O)[nH]4)cn3)cc2F)[nH]1.
What is the InChIKey of (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is JHUQZROLAYTXFB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-30(2,3)43-29(42)39-11-5-7-24(39)27-35-16-22(37-27)19-9-8-17(12-20(19)31)25-32-13-18(14-33-25)21-15-34-26(36-21)23-6-4-10-38(23)28(40)41/h8-9,12-16,23-24H,4-7,10-11H2,1-3H3,(H,34,36)(H,35,37)(H,40,41)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 588.64 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66769588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).