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

C35H43FN4O7 — CID 118089119

IUPAC5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc([C@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C35H43FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h9-14,17-18,21-22,26,29-30,38H,5-8,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t21?,22?,26-,29-,30-/m1/s1
InChIKeyBXEMKIOOSKVECS-XBYBKCEASA-N
MW650.75 g/mol
LogP5.87
Rot. Bonds9

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

5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118089119) has the molecular formula C35H43FN4O7 and a molecular weight of 650.75 g/mol. Its IUPAC name is 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118089119
Molecular FormulaC35H43FN4O7
Molecular Weight650.75 g/mol
Exact Mass650.31
IUPAC Name5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc([C@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C35H43FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h9-14,17-18,21-22,26,29-30,38H,5-8,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t21?,22?,26-,29-,30-/m1/s1
InChIKeyBXEMKIOOSKVECS-XBYBKCEASA-N
XLogP5.87
TPSA150.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)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-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118089119) is 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is COc1ccc([C@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is BXEMKIOOSKVECS-XBYBKCEASA-N. The full InChI is InChI=1S/C35H43FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h9-14,17-18,21-22,26,29-30,38H,5-8,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t21?,22?,26-,29-,30-/m1/s1.
What are the key properties of 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 650.75 g/mol, XLogP of 5.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118089119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).