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

C36H51FN4O6 — CID 118100830

IUPACethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C36H51FN4O6/c1-5-46-34(44)29-20-25-19-26(15-16-28(25)39-29)38-32(42)31-27(22-9-7-6-8-10-22)17-18-41(31)33(43)24-13-11-23(12-14-24)30(21-37)40-35(45)47-36(2,3)4/h15-16,19-20,22-24,27,30-31,39H,5-14,17-18,21H2,1-4H3,(H,38,42)(H,40,45)/t23?,24?,27-,30?,31-/m0/s1
InChIKeyJYUXGZKGESXMNB-CBOXZPHOSA-N
MW654.82 g/mol
LogP6.75
Rot. Bonds9

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

ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118100830) has the molecular formula C36H51FN4O6 and a molecular weight of 654.82 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID118100830
Molecular FormulaC36H51FN4O6
Molecular Weight654.82 g/mol
Exact Mass654.38
IUPAC Nameethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C36H51FN4O6/c1-5-46-34(44)29-20-25-19-26(15-16-28(25)39-29)38-32(42)31-27(22-9-7-6-8-10-22)17-18-41(31)33(43)24-13-11-23(12-14-24)30(21-37)40-35(45)47-36(2,3)4/h15-16,19-20,22-24,27,30-31,39H,5-14,17-18,21H2,1-4H3,(H,38,42)(H,40,45)/t23?,24?,27-,30?,31-/m0/s1
InChIKeyJYUXGZKGESXMNB-CBOXZPHOSA-N
XLogP6.75
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 118100830) is ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is JYUXGZKGESXMNB-CBOXZPHOSA-N. The full InChI is InChI=1S/C36H51FN4O6/c1-5-46-34(44)29-20-25-19-26(15-16-28(25)39-29)38-32(42)31-27(22-9-7-6-8-10-22)17-18-41(31)33(43)24-13-11-23(12-14-24)30(21-37)40-35(45)47-36(2,3)4/h15-16,19-20,22-24,27,30-31,39H,5-14,17-18,21H2,1-4H3,(H,38,42)(H,40,45)/t23?,24?,27-,30?,31-/m0/s1.
What are the key properties of ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 654.82 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118100830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).