3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid

C38H50FN3O8 — CID 118088825

IUPAC3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@@]2(COC(=O)C(C)(C)C)C(N)=O)CC1
InChIInChI=1S/C38H50FN3O8/c1-22(41-35(48)50-37(5,6)7)23-16-18-25(19-17-23)31(43)42-20-28(26-14-11-15-27(30(26)39)32(44)45)29(24-12-9-8-10-13-24)38(42,33(40)46)21-49-34(47)36(2,3)4/h8-15,22-23,25,28-29H,16-21H2,1-7H3,(H2,40,46)(H,41,48)(H,44,45)/t22?,23?,25?,28?,29-,38+/m1/s1
InChIKeyKXBLNWBKHGBUFT-BALQAPFOSA-N
MW695.83 g/mol
LogP5.77
Rot. Bonds9

About 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid

3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid (PubChem CID 118088825) has the molecular formula C38H50FN3O8 and a molecular weight of 695.83 g/mol. Its IUPAC name is 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
PubChem CID118088825
Molecular FormulaC38H50FN3O8
Molecular Weight695.83 g/mol
Exact Mass695.36
IUPAC Name3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@@]2(COC(=O)C(C)(C)C)C(N)=O)CC1
InChIInChI=1S/C38H50FN3O8/c1-22(41-35(48)50-37(5,6)7)23-16-18-25(19-17-23)31(43)42-20-28(26-14-11-15-27(30(26)39)32(44)45)29(24-12-9-8-10-13-24)38(42,33(40)46)21-49-34(47)36(2,3)4/h8-15,22-23,25,28-29H,16-21H2,1-7H3,(H2,40,46)(H,41,48)(H,44,45)/t22?,23?,25?,28?,29-,38+/m1/s1
InChIKeyKXBLNWBKHGBUFT-BALQAPFOSA-N
XLogP5.77
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid (CID 118088825) is 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid is CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)N2CC(c3cccc(C(=O)O)c3F)[C@@H](c3ccccc3)[C@@]2(COC(=O)C(C)(C)C)C(N)=O)CC1.
What is the InChIKey of 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
The InChIKey is KXBLNWBKHGBUFT-BALQAPFOSA-N. The full InChI is InChI=1S/C38H50FN3O8/c1-22(41-35(48)50-37(5,6)7)23-16-18-25(19-17-23)31(43)42-20-28(26-14-11-15-27(30(26)39)32(44)45)29(24-12-9-8-10-13-24)38(42,33(40)46)21-49-34(47)36(2,3)4/h8-15,22-23,25,28-29H,16-21H2,1-7H3,(H2,40,46)(H,41,48)(H,44,45)/t22?,23?,25?,28?,29-,38+/m1/s1.
What are the key properties of 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid?
3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid has a molecular weight of 695.83 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-5-carbamoyl-5-(2,2-dimethylpropanoyloxymethyl)-1-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118088825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).