tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

C29H36N4O7 — CID 139692966

IUPACtert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)N(C)C)C2c2ccccc2)c1
InChIInChI=1S/C29H36N4O7/c1-29(2,3)40-27(37)22-16-21(25(35)32(4)5)24(18-11-8-7-9-12-18)33(22)23(34)17-30-28(38)31-20-14-10-13-19(15-20)26(36)39-6/h7-15,21-22,24H,16-17H2,1-6H3,(H2,30,31,38)
InChIKeyJWWNFHQVHBGXTK-UHFFFAOYSA-N
MW552.63 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 139692966) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID139692966
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Nametert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)N(C)C)C2c2ccccc2)c1
InChIInChI=1S/C29H36N4O7/c1-29(2,3)40-27(37)22-16-21(25(35)32(4)5)24(18-11-8-7-9-12-18)33(22)23(34)17-30-28(38)31-20-14-10-13-19(15-20)26(36)39-6/h7-15,21-22,24H,16-17H2,1-6H3,(H2,30,31,38)
InChIKeyJWWNFHQVHBGXTK-UHFFFAOYSA-N
XLogP2.98
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751939
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319
2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19046180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (CID 139692966) is tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is COC(=O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(C(=O)N(C)C)C2c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is JWWNFHQVHBGXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-29(2,3)40-27(37)22-16-21(25(35)32(4)5)24(18-11-8-7-9-12-18)33(22)23(34)17-30-28(38)31-20-14-10-13-19(15-20)26(36)39-6/h7-15,21-22,24H,16-17H2,1-6H3,(H2,30,31,38).
What are the key properties of tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139692966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).