3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C34H48FN3O6 — CID 130409672

IUPAC3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CCF)CC3)ccc2o1
InChIInChI=1S/C34H48FN3O6/c1-42-18-5-19-43-34(41)30-21-25-20-26(12-13-29(25)44-30)37-32(39)31-27(22-6-3-2-4-7-22)15-17-38(31)33(40)24-10-8-23(9-11-24)28(36)14-16-35/h12-13,20-24,27-28,31H,2-11,14-19,36H2,1H3,(H,37,39)/t23?,24?,27-,28+,31-/m0/s1
InChIKeyMIHUDHHPABHSLT-ZPGDSFOESA-N
MW613.77 g/mol
LogP5.86
Rot. Bonds12

About 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 130409672) has the molecular formula C34H48FN3O6 and a molecular weight of 613.77 g/mol. Its IUPAC name is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
PubChem CID130409672
Molecular FormulaC34H48FN3O6
Molecular Weight613.77 g/mol
Exact Mass613.35
IUPAC Name3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
SMILESCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CCF)CC3)ccc2o1
InChIInChI=1S/C34H48FN3O6/c1-42-18-5-19-43-34(41)30-21-25-20-26(12-13-29(25)44-30)37-32(39)31-27(22-6-3-2-4-7-22)15-17-38(31)33(40)24-10-8-23(9-11-24)28(36)14-16-35/h12-13,20-24,27-28,31H,2-11,14-19,36H2,1H3,(H,37,39)/t23?,24?,27-,28+,31-/m0/s1
InChIKeyMIHUDHHPABHSLT-ZPGDSFOESA-N
XLogP5.86
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409716
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101101
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409988
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118088725
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089447
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100955
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090050

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 130409672) is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CCF)CC3)ccc2o1.
What is the InChIKey of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is MIHUDHHPABHSLT-ZPGDSFOESA-N. The full InChI is InChI=1S/C34H48FN3O6/c1-42-18-5-19-43-34(41)30-21-25-20-26(12-13-29(25)44-30)37-32(39)31-27(22-6-3-2-4-7-22)15-17-38(31)33(40)24-10-8-23(9-11-24)28(36)14-16-35/h12-13,20-24,27-28,31H,2-11,14-19,36H2,1H3,(H,37,39)/t23?,24?,27-,28+,31-/m0/s1.
What are the key properties of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 613.77 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 130409672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).