5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

C35H42F2N4O6 — CID 126493519

IUPAC5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C35H42F2N4O6/c1-35(2,3)47-34(46)40-28(14-16-36)21-4-6-22(7-5-21)32(43)41-17-15-26(20-8-10-24(37)11-9-20)30(41)31(42)38-25-12-13-27-23(18-25)19-29(39-27)33(44)45/h8-13,18-19,21-22,26,28,30,39H,4-7,14-17H2,1-3H3,(H,38,42)(H,40,46)(H,44,45)/t21?,22?,26-,28-,30+/m1/s1
InChIKeyFIBVHKRNJJSILB-FFYZRELISA-N
MW652.74 g/mol
LogP6.39
Rot. Bonds9

About 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 126493519) has the molecular formula C35H42F2N4O6 and a molecular weight of 652.74 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID126493519
Molecular FormulaC35H42F2N4O6
Molecular Weight652.74 g/mol
Exact Mass652.31
IUPAC Name5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C35H42F2N4O6/c1-35(2,3)47-34(46)40-28(14-16-36)21-4-6-22(7-5-21)32(43)41-17-15-26(20-8-10-24(37)11-9-20)30(41)31(42)38-25-12-13-27-23(18-25)19-29(39-27)33(44)45/h8-13,18-19,21-22,26,28,30,39H,4-7,14-17H2,1-3H3,(H,38,42)(H,40,46)(H,44,45)/t21?,22?,26-,28-,30+/m1/s1
InChIKeyFIBVHKRNJJSILB-FFYZRELISA-N
XLogP6.39
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 126493519) is 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is FIBVHKRNJJSILB-FFYZRELISA-N. The full InChI is InChI=1S/C35H42F2N4O6/c1-35(2,3)47-34(46)40-28(14-16-36)21-4-6-22(7-5-21)32(43)41-17-15-26(20-8-10-24(37)11-9-20)30(41)31(42)38-25-12-13-27-23(18-25)19-29(39-27)33(44)45/h8-13,18-19,21-22,26,28,30,39H,4-7,14-17H2,1-3H3,(H,38,42)(H,40,46)(H,44,45)/t21?,22?,26-,28-,30+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 652.74 g/mol, XLogP of 6.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 126493519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).