oxolan-2-ylmethyl 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

C40H57FN4O7 — CID 118252687

IUPACoxolan-2-ylmethyl 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
SMILESCn1c(C(=O)OCC2CCCO2)cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C40H57FN4O7/c1-40(2,3)52-39(49)43-32(23-41)26-12-14-27(15-13-26)37(47)45-19-18-31(25-9-6-5-7-10-25)35(45)36(46)42-29-16-17-33-28(21-29)22-34(44(33)4)38(48)51-24-30-11-8-20-50-30/h16-17,21-22,25-27,30-32,35H,5-15,18-20,23-24H2,1-4H3,(H,42,46)(H,43,49)/t26?,27?,30?,31-,32+,35+/m0/s1
InChIKeyYMUKZSRDKIOXAN-WNWYMYTFSA-N
MW724.92 g/mol
LogP6.92
Rot. Bonds10

About oxolan-2-ylmethyl 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

oxolan-2-ylmethyl 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 118252687) has the molecular formula C40H57FN4O7 and a molecular weight of 724.92 g/mol. Its IUPAC name is oxolan-2-ylmethyl 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 Nameoxolan-2-ylmethyl 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 CID118252687
Molecular FormulaC40H57FN4O7
Molecular Weight724.92 g/mol
Exact Mass724.42
IUPAC Nameoxolan-2-ylmethyl 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
SMILESCn1c(C(=O)OCC2CCCO2)cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C40H57FN4O7/c1-40(2,3)52-39(49)43-32(23-41)26-12-14-27(15-13-26)37(47)45-19-18-31(25-9-6-5-7-10-25)35(45)36(46)42-29-16-17-33-28(21-29)22-34(44(33)4)38(48)51-24-30-11-8-20-50-30/h16-17,21-22,25-27,30-32,35H,5-15,18-20,23-24H2,1-4H3,(H,42,46)(H,43,49)/t26?,27?,30?,31-,32+,35+/m0/s1
InChIKeyYMUKZSRDKIOXAN-WNWYMYTFSA-N
XLogP6.92
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.92
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze oxolan-2-ylmethyl 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

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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 118252687) is oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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 oxolan-2-ylmethyl 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 Cn1c(C(=O)OCC2CCCO2)cc2cc(NC(=O)[C@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc21.
What is the InChIKey of oxolan-2-ylmethyl 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 YMUKZSRDKIOXAN-WNWYMYTFSA-N. The full InChI is InChI=1S/C40H57FN4O7/c1-40(2,3)52-39(49)43-32(23-41)26-12-14-27(15-13-26)37(47)45-19-18-31(25-9-6-5-7-10-25)35(45)36(46)42-29-16-17-33-28(21-29)22-34(44(33)4)38(48)51-24-30-11-8-20-50-30/h16-17,21-22,25-27,30-32,35H,5-15,18-20,23-24H2,1-4H3,(H,42,46)(H,43,49)/t26?,27?,30?,31-,32+,35+/m0/s1.
What are the key properties of oxolan-2-ylmethyl 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?
oxolan-2-ylmethyl 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 724.92 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 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 118252687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).