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

C37H47FN4O6 — CID 118088967

IUPAC3-[(4S,5S)-5-carbamoyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
SMILESCC[C@@]1(C(N)=O)[C@H](c2ccccc2)CC(c2c(C(=O)O)n(C)c3ccccc23)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H47FN4O6/c1-6-37(34(39)46)26(22-12-8-7-9-13-22)20-29(30-25-14-10-11-15-28(25)41(5)31(30)33(44)45)42(37)32(43)24-18-16-23(17-19-24)27(21-38)40-35(47)48-36(2,3)4/h7-15,23-24,26-27,29H,6,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t23?,24?,26-,27?,29?,37-/m0/s1
InChIKeyCVEWZHIGPXSRIF-GPLYDRFZSA-N
MW662.80 g/mol
LogP6.24
Rot. Bonds9

About 3-[(4S,5S)-5-carbamoyl-5-ethyl-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-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid (PubChem CID 118088967) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is 3-[(4S,5S)-5-carbamoyl-5-ethyl-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-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
PubChem CID118088967
Molecular FormulaC37H47FN4O6
Molecular Weight662.80 g/mol
Exact Mass662.35
IUPAC Name3-[(4S,5S)-5-carbamoyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
SMILESCC[C@@]1(C(N)=O)[C@H](c2ccccc2)CC(c2c(C(=O)O)n(C)c3ccccc23)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H47FN4O6/c1-6-37(34(39)46)26(22-12-8-7-9-13-22)20-29(30-25-14-10-11-15-28(25)41(5)31(30)33(44)45)42(37)32(43)24-18-16-23(17-19-24)27(21-38)40-35(47)48-36(2,3)4/h7-15,23-24,26-27,29H,6,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t23?,24?,26-,27?,29?,37-/m0/s1
InChIKeyCVEWZHIGPXSRIF-GPLYDRFZSA-N
XLogP6.24
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-carbamoyl-5-ethyl-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-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid (CID 118088967) is 3-[(4S,5S)-5-carbamoyl-5-ethyl-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-5-ethyl-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-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid is CC[C@@]1(C(N)=O)[C@H](c2ccccc2)CC(c2c(C(=O)O)n(C)c3ccccc23)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[(4S,5S)-5-carbamoyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid?
The InChIKey is CVEWZHIGPXSRIF-GPLYDRFZSA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-6-37(34(39)46)26(22-12-8-7-9-13-22)20-29(30-25-14-10-11-15-28(25)41(5)31(30)33(44)45)42(37)32(43)24-18-16-23(17-19-24)27(21-38)40-35(47)48-36(2,3)4/h7-15,23-24,26-27,29H,6,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t23?,24?,26-,27?,29?,37-/m0/s1.
What are the key properties of 3-[(4S,5S)-5-carbamoyl-5-ethyl-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-5-ethyl-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 662.80 g/mol, XLogP of 6.24, 9 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-5-ethyl-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 118088967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).