tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

C35H39FN4O7 — CID 139692973

IUPACtert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)NCc3ccccc3)C2c2ccccc2F)c1
InChIInChI=1S/C35H39FN4O7/c1-5-46-32(43)23-14-11-15-24(18-23)39-34(45)38-21-29(41)40-28(33(44)47-35(2,3)4)19-26(30(40)25-16-9-10-17-27(25)36)31(42)37-20-22-12-7-6-8-13-22/h6-18,26,28,30H,5,19-21H2,1-4H3,(H,37,42)(H2,38,39,45)
InChIKeyFXJOCLHKCLYXPU-UHFFFAOYSA-N
MW646.72 g/mol
LogP4.74
Rot. Bonds10

About tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 139692973) has the molecular formula C35H39FN4O7 and a molecular weight of 646.72 g/mol. Its IUPAC name is tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID139692973
Molecular FormulaC35H39FN4O7
Molecular Weight646.72 g/mol
Exact Mass646.28
IUPAC Nametert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)NCc3ccccc3)C2c2ccccc2F)c1
InChIInChI=1S/C35H39FN4O7/c1-5-46-32(43)23-14-11-15-24(18-23)39-34(45)38-21-29(41)40-28(33(44)47-35(2,3)4)19-26(30(40)25-16-9-10-17-27(25)36)31(42)37-20-22-12-7-6-8-13-22/h6-18,26,28,30H,5,19-21H2,1-4H3,(H,37,42)(H2,38,39,45)
InChIKeyFXJOCLHKCLYXPU-UHFFFAOYSA-N
XLogP4.74
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.72
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751939
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
2-(2-fluorophenyl)-1-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 19709526
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (CID 139692973) is tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is CCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)NCc3ccccc3)C2c2ccccc2F)c1.
What is the InChIKey of tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is FXJOCLHKCLYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O7/c1-5-46-32(43)23-14-11-15-24(18-23)39-34(45)38-21-29(41)40-28(33(44)47-35(2,3)4)19-26(30(40)25-16-9-10-17-27(25)36)31(42)37-20-22-12-7-6-8-13-22/h6-18,26,28,30H,5,19-21H2,1-4H3,(H,37,42)(H2,38,39,45).
What are the key properties of tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 646.72 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139692973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).