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

C36H51FN4O6 — CID 118089181

IUPAC5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C36H51FN4O6/c1-5-25-27-19-24(15-16-28(27)39-30(25)34(44)45)38-32(42)31-26(21-9-7-6-8-10-21)17-18-41(31)33(43)23-13-11-22(12-14-23)29(20-37)40-35(46)47-36(2,3)4/h15-16,19,21-23,26,29,31,39H,5-14,17-18,20H2,1-4H3,(H,38,42)(H,40,46)(H,44,45)/t22?,23?,26-,29+,31+/m0/s1
InChIKeyCIBHWQQSLWLFJZ-JQMVIHSKSA-N
MW654.82 g/mol
LogP6.83
Rot. Bonds9

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

5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid (PubChem CID 118089181) has the molecular formula C36H51FN4O6 and a molecular weight of 654.82 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid
PubChem CID118089181
Molecular FormulaC36H51FN4O6
Molecular Weight654.82 g/mol
Exact Mass654.38
IUPAC Name5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C36H51FN4O6/c1-5-25-27-19-24(15-16-28(27)39-30(25)34(44)45)38-32(42)31-26(21-9-7-6-8-10-21)17-18-41(31)33(43)23-13-11-22(12-14-23)29(20-37)40-35(46)47-36(2,3)4/h15-16,19,21-23,26,29,31,39H,5-14,17-18,20H2,1-4H3,(H,38,42)(H,40,46)(H,44,45)/t22?,23?,26-,29+,31+/m0/s1
InChIKeyCIBHWQQSLWLFJZ-JQMVIHSKSA-N
XLogP6.83
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid (CID 118089181) is 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid?
The InChIKey is CIBHWQQSLWLFJZ-JQMVIHSKSA-N. The full InChI is InChI=1S/C36H51FN4O6/c1-5-25-27-19-24(15-16-28(27)39-30(25)34(44)45)38-32(42)31-26(21-9-7-6-8-10-21)17-18-41(31)33(43)23-13-11-22(12-14-23)29(20-37)40-35(46)47-36(2,3)4/h15-16,19,21-23,26,29,31,39H,5-14,17-18,20H2,1-4H3,(H,38,42)(H,40,46)(H,44,45)/t22?,23?,26-,29+,31+/m0/s1.
What are the key properties of 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid?
5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid has a molecular weight of 654.82 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-ethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118089181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).