3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid

C30H40N4O5 — CID 20871435

IUPAC3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(C)(C)C(=O)C2CCCN2C(=O)CCC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C30H40N4O5/c1-20-9-6-7-10-23(20)32-28(39)31-21-12-14-22(15-13-21)33-30(4,5)27(38)24-11-8-18-34(24)25(35)16-17-29(2,3)19-26(36)37/h6-7,9-10,12-15,24,33H,8,11,16-19H2,1-5H3,(H,36,37)(H2,31,32,39)
InChIKeyVWGKPSCLEAERMJ-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.67
Rot. Bonds11

About 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid

3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid (PubChem CID 20871435) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
PubChem CID20871435
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(C)(C)C(=O)C2CCCN2C(=O)CCC(C)(C)CC(=O)O)cc1
InChIInChI=1S/C30H40N4O5/c1-20-9-6-7-10-23(20)32-28(39)31-21-12-14-22(15-13-21)33-30(4,5)27(38)24-11-8-18-34(24)25(35)16-17-29(2,3)19-26(36)37/h6-7,9-10,12-15,24,33H,8,11,16-19H2,1-5H3,(H,36,37)(H2,31,32,39)
InChIKeyVWGKPSCLEAERMJ-UHFFFAOYSA-N
XLogP5.67
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid (CID 20871435) is 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(C)(C)C(=O)C2CCCN2C(=O)CCC(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The InChIKey is VWGKPSCLEAERMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-20-9-6-7-10-23(20)32-28(39)31-21-12-14-22(15-13-21)33-30(4,5)27(38)24-11-8-18-34(24)25(35)16-17-29(2,3)19-26(36)37/h6-7,9-10,12-15,24,33H,8,11,16-19H2,1-5H3,(H,36,37)(H2,31,32,39).
What are the key properties of 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid has a molecular weight of 536.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 20871435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).