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

C39H55FN4O7 — CID 118089133

IUPACoxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1
InChIInChI=1S/C39H55FN4O7/c1-39(2,3)51-38(48)43-33(22-40)25-11-13-26(14-12-25)36(46)44-18-17-30(24-8-5-4-6-9-24)34(44)35(45)41-28-15-16-31-27(20-28)21-32(42-31)37(47)50-23-29-10-7-19-49-29/h15-16,20-21,24-26,29-30,33-34,42H,4-14,17-19,22-23H2,1-3H3,(H,41,45)(H,43,48)/t25?,26?,29?,30-,33+,34-/m0/s1
InChIKeyKWQCMHHJJQZUNO-BGEVMTIASA-N
MW710.89 g/mol
LogP6.91
Rot. Bonds10

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

oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118089133) has the molecular formula C39H55FN4O7 and a molecular weight of 710.89 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID118089133
Molecular FormulaC39H55FN4O7
Molecular Weight710.89 g/mol
Exact Mass710.41
IUPAC Nameoxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1
InChIInChI=1S/C39H55FN4O7/c1-39(2,3)51-38(48)43-33(22-40)25-11-13-26(14-12-25)36(46)44-18-17-30(24-8-5-4-6-9-24)34(44)35(45)41-28-15-16-31-27(20-28)21-32(42-31)37(47)50-23-29-10-7-19-49-29/h15-16,20-21,24-26,29-30,33-34,42H,4-14,17-19,22-23H2,1-3H3,(H,41,45)(H,43,48)/t25?,26?,29?,30-,33+,34-/m0/s1
InChIKeyKWQCMHHJJQZUNO-BGEVMTIASA-N
XLogP6.91
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-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 oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 118089133) is oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCC4CCCO4)cc3c2)CC1.
What is the InChIKey of oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is KWQCMHHJJQZUNO-BGEVMTIASA-N. The full InChI is InChI=1S/C39H55FN4O7/c1-39(2,3)51-38(48)43-33(22-40)25-11-13-26(14-12-25)36(46)44-18-17-30(24-8-5-4-6-9-24)34(44)35(45)41-28-15-16-31-27(20-28)21-32(42-31)37(47)50-23-29-10-7-19-49-29/h15-16,20-21,24-26,29-30,33-34,42H,4-14,17-19,22-23H2,1-3H3,(H,41,45)(H,43,48)/t25?,26?,29?,30-,33+,34-/m0/s1.
What are the key properties of oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 710.89 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118089133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).