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

C29H38N4O5 — CID 20871473

IUPAC3-methyl-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)CC(=O)O)cc1
InChIInChI=1S/C29H38N4O5/c1-19(18-26(35)36)11-16-25(34)33-17-7-10-24(33)27(37)29(3,4)32-22-14-12-21(13-15-22)30-28(38)31-23-9-6-5-8-20(23)2/h5-6,8-9,12-15,19,24,32H,7,10-11,16-18H2,1-4H3,(H,35,36)(H2,30,31,38)
InChIKeyROGLJSBMWMSZMZ-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.28
Rot. Bonds11

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

3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid (PubChem CID 20871473) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
PubChem CID20871473
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name3-methyl-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)CC(=O)O)cc1
InChIInChI=1S/C29H38N4O5/c1-19(18-26(35)36)11-16-25(34)33-17-7-10-24(33)27(37)29(3,4)32-22-14-12-21(13-15-22)30-28(38)31-23-9-6-5-8-20(23)2/h5-6,8-9,12-15,19,24,32H,7,10-11,16-18H2,1-4H3,(H,35,36)(H2,30,31,38)
InChIKeyROGLJSBMWMSZMZ-UHFFFAOYSA-N
XLogP5.28
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435
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
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647495
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
CID 159718193
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 23647484
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid (CID 20871473) is 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 3-methyl-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)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
The InChIKey is ROGLJSBMWMSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19(18-26(35)36)11-16-25(34)33-17-7-10-24(33)27(37)29(3,4)32-22-14-12-21(13-15-22)30-28(38)31-23-9-6-5-8-20(23)2/h5-6,8-9,12-15,19,24,32H,7,10-11,16-18H2,1-4H3,(H,35,36)(H2,30,31,38).
What are the key properties of 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid?
3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid has a molecular weight of 522.65 g/mol, XLogP of 5.28, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 20871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).