1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid

C23H29N3O6 — CID 22250190

IUPAC1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC(COc2ccnc3ccccc23)CC1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N3O6/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(11-17(26)21(28)29)13-32-18-9-10-24-16-8-6-5-7-15(16)18/h5-10,14,17,19H,11-13H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyGUTYVUVOFRWSRM-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid

1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 22250190) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID22250190
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC(COc2ccnc3ccccc23)CC1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N3O6/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(11-17(26)21(28)29)13-32-18-9-10-24-16-8-6-5-7-15(16)18/h5-10,14,17,19H,11-13H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyGUTYVUVOFRWSRM-UHFFFAOYSA-N
XLogP2.69
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58594116
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 23595455
(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid
CID 161321873
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid (CID 22250190) is 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid is COC(=O)NC(C(=O)N1CC(COc2ccnc3ccccc23)CC1C(=O)O)C(C)(C)C.
What is the InChIKey of 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GUTYVUVOFRWSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-23(2,3)19(25-22(30)31-4)20(27)26-12-14(11-17(26)21(28)29)13-32-18-9-10-24-16-8-6-5-7-15(16)18/h5-10,14,17,19H,11-13H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid?
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22250190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).