propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

C24H29N3O4 — CID 131719906

IUPACpropan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)C)CCC2c2ccccc2)c1
InChIInChI=1S/C24H29N3O4/c1-16(2)31-23(29)21-13-12-20(18-9-5-4-6-10-18)27(21)22(28)15-25-24(30)26-19-11-7-8-17(3)14-19/h4-11,14,16,20-21H,12-13,15H2,1-3H3,(H2,25,26,30)
InChIKeyQKMOEFIRXYBZGB-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.80
Rot. Bonds6

About propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 131719906) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID131719906
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namepropan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)C)CCC2c2ccccc2)c1
InChIInChI=1S/C24H29N3O4/c1-16(2)31-23(29)21-13-12-20(18-9-5-4-6-10-18)27(21)22(28)15-25-24(30)26-19-11-7-8-17(3)14-19/h4-11,14,16,20-21H,12-13,15H2,1-3H3,(H2,25,26,30)
InChIKeyQKMOEFIRXYBZGB-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751939
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353854
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
CID 64994342
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 55678721
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (CID 131719906) is propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)C)CCC2c2ccccc2)c1.
What is the InChIKey of propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is QKMOEFIRXYBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16(2)31-23(29)21-13-12-20(18-9-5-4-6-10-18)27(21)22(28)15-25-24(30)26-19-11-7-8-17(3)14-19/h4-11,14,16,20-21H,12-13,15H2,1-3H3,(H2,25,26,30).
What are the key properties of propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 131719906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).