3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C40H59FN4O7 — CID 118088952

IUPAC3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C40H59FN4O7/c1-6-50-21-10-22-51-38(48)34-24-29-23-30(17-18-33(29)44(34)5)42-36(46)35-31(26-11-8-7-9-12-26)19-20-45(35)37(47)28-15-13-27(14-16-28)32(25-41)43-39(49)52-40(2,3)4/h17-18,23-24,26-28,31-32,35H,6-16,19-22,25H2,1-5H3,(H,42,46)(H,43,49)/t27?,28?,31-,32+,35+/m0/s1
InChIKeySZALPUKHGPIPJL-VMNZKGPBSA-N
MW726.93 g/mol
LogP7.17
Rot. Bonds13

About 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 118088952) has the molecular formula C40H59FN4O7 and a molecular weight of 726.93 g/mol. Its IUPAC name is 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
PubChem CID118088952
Molecular FormulaC40H59FN4O7
Molecular Weight726.93 g/mol
Exact Mass726.44
IUPAC Name3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2n1C
InChIInChI=1S/C40H59FN4O7/c1-6-50-21-10-22-51-38(48)34-24-29-23-30(17-18-33(29)44(34)5)42-36(46)35-31(26-11-8-7-9-12-26)19-20-45(35)37(47)28-15-13-27(14-16-28)32(25-41)43-39(49)52-40(2,3)4/h17-18,23-24,26-28,31-32,35H,6-16,19-22,25H2,1-5H3,(H,42,46)(H,43,49)/t27?,28?,31-,32+,35+/m0/s1
InChIKeySZALPUKHGPIPJL-VMNZKGPBSA-N
XLogP7.17
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The IUPAC name of 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 118088952) is 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The canonical SMILES for 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is CCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2n1C.
What is the InChIKey of 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The InChIKey is SZALPUKHGPIPJL-VMNZKGPBSA-N. The full InChI is InChI=1S/C40H59FN4O7/c1-6-50-21-10-22-51-38(48)34-24-29-23-30(17-18-33(29)44(34)5)42-36(46)35-31(26-11-8-7-9-12-26)19-20-45(35)37(47)28-15-13-27(14-16-28)32(25-41)43-39(49)52-40(2,3)4/h17-18,23-24,26-28,31-32,35H,6-16,19-22,25H2,1-5H3,(H,42,46)(H,43,49)/t27?,28?,31-,32+,35+/m0/s1.
What are the key properties of 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 726.93 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 118088952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).