[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C35H49FN4O5 — CID 118100948

IUPAC[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCn1c(C(=O)OC[C@@H]2CCCO2)cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc21
InChIInChI=1S/C35H49FN4O5/c1-39-30-14-13-26(18-25(30)19-31(39)35(43)45-21-27-8-5-17-44-27)38-33(41)32-28(22-6-3-2-4-7-22)15-16-40(32)34(42)24-11-9-23(10-12-24)29(37)20-36/h13-14,18-19,22-24,27-29,32H,2-12,15-17,20-21,37H2,1H3,(H,38,41)/t23?,24?,27-,28-,29+,32-/m0/s1
InChIKeyQLPXYSVDGNCGDO-XSLBYDFTSA-N
MW624.80 g/mol
LogP5.35
Rot. Bonds9

About [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 118100948) has the molecular formula C35H49FN4O5 and a molecular weight of 624.80 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
PubChem CID118100948
Molecular FormulaC35H49FN4O5
Molecular Weight624.80 g/mol
Exact Mass624.37
IUPAC Name[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCn1c(C(=O)OC[C@@H]2CCCO2)cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc21
InChIInChI=1S/C35H49FN4O5/c1-39-30-14-13-26(18-25(30)19-31(39)35(43)45-21-27-8-5-17-44-27)38-33(41)32-28(22-6-3-2-4-7-22)15-16-40(32)34(42)24-11-9-23(10-12-24)29(37)20-36/h13-14,18-19,22-24,27-29,32H,2-12,15-17,20-21,37H2,1H3,(H,38,41)/t23?,24?,27-,28-,29+,32-/m0/s1
InChIKeyQLPXYSVDGNCGDO-XSLBYDFTSA-N
XLogP5.35
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 118100948) is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is Cn1c(C(=O)OC[C@@H]2CCCO2)cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc21.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The InChIKey is QLPXYSVDGNCGDO-XSLBYDFTSA-N. The full InChI is InChI=1S/C35H49FN4O5/c1-39-30-14-13-26(18-25(30)19-31(39)35(43)45-21-27-8-5-17-44-27)38-33(41)32-28(22-6-3-2-4-7-22)15-16-40(32)34(42)24-11-9-23(10-12-24)29(37)20-36/h13-14,18-19,22-24,27-29,32H,2-12,15-17,20-21,37H2,1H3,(H,38,41)/t23?,24?,27-,28-,29+,32-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 624.80 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 118100948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).