3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid

C35H43FN4O6 — CID 118088933

IUPAC3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C2C[C@@H](c3ccccc3)[C@@H](C(N)=O)N2C(=O)C2CCC(C(CF)NC(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C35H43FN4O6/c1-35(2,3)46-34(45)38-25(19-36)21-14-16-22(17-15-21)32(42)40-27(18-24(29(40)31(37)41)20-10-6-5-7-11-20)28-23-12-8-9-13-26(23)39(4)30(28)33(43)44/h5-13,21-22,24-25,27,29H,14-19H2,1-4H3,(H2,37,41)(H,38,45)(H,43,44)/t21?,22?,24-,25?,27?,29-/m0/s1
InChIKeyYRHQFPYARKXTNO-UCNXYRMZSA-N
MW634.75 g/mol
LogP5.46
Rot. Bonds8

About 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid

3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid (PubChem CID 118088933) has the molecular formula C35H43FN4O6 and a molecular weight of 634.75 g/mol. Its IUPAC name is 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
PubChem CID118088933
Molecular FormulaC35H43FN4O6
Molecular Weight634.75 g/mol
Exact Mass634.32
IUPAC Name3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C2C[C@@H](c3ccccc3)[C@@H](C(N)=O)N2C(=O)C2CCC(C(CF)NC(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C35H43FN4O6/c1-35(2,3)46-34(45)38-25(19-36)21-14-16-22(17-15-21)32(42)40-27(18-24(29(40)31(37)41)20-10-6-5-7-11-20)28-23-12-8-9-13-26(23)39(4)30(28)33(43)44/h5-13,21-22,24-25,27,29H,14-19H2,1-4H3,(H2,37,41)(H,38,45)(H,43,44)/t21?,22?,24-,25?,27?,29-/m0/s1
InChIKeyYRHQFPYARKXTNO-UCNXYRMZSA-N
XLogP5.46
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56658429
5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950983
1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56950984
3-{2-[(2,4-difluorophenyl)amino]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 3244407
3-{2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226870
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methyl-1H-indole-2-carboxylic acid
CID 5067858
3-{[(4-Ethylphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 5159320
3-[2-(cycloheptylamino)-2-oxoethyl]-1-ethyl-1H-indole-2-carboxylic acid
CID 6620638
3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 16195518
1-ethyl-3-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)-1H-indole-2-carboxylic acid
CID 22330752
benzyl (2S)-1-[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]-5-benzoylpyrrolidine-2-carboxylate
CID 44303900

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid (CID 118088933) is 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(C2C[C@@H](c3ccccc3)[C@@H](C(N)=O)N2C(=O)C2CCC(C(CF)NC(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid?
The InChIKey is YRHQFPYARKXTNO-UCNXYRMZSA-N. The full InChI is InChI=1S/C35H43FN4O6/c1-35(2,3)46-34(45)38-25(19-36)21-14-16-22(17-15-21)32(42)40-27(18-24(29(40)31(37)41)20-10-6-5-7-11-20)28-23-12-8-9-13-26(23)39(4)30(28)33(43)44/h5-13,21-22,24-25,27,29H,14-19H2,1-4H3,(H2,37,41)(H,38,45)(H,43,44)/t21?,22?,24-,25?,27?,29-/m0/s1.
What are the key properties of 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid?
3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid has a molecular weight of 634.75 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 118088933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).