(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C23H29N3O7 — CID 58868631

IUPAC(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC(COc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N3O7/c1-23(2,3)19(25-22(30)31-4)20(27)26-11-14(9-18(26)21(28)29)12-33-16-5-7-24-17(10-16)15-6-8-32-13-15/h5-8,10,13-14,18-19H,9,11-12H2,1-4H3,(H,25,30)(H,28,29)/t14?,18-,19+/m0/s1
InChIKeyDBCJLECZZIMGEX-GGUZCGDUSA-N
MW459.50 g/mol
LogP2.79
Rot. Bonds7

About (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58868631) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58868631
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC(COc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29N3O7/c1-23(2,3)19(25-22(30)31-4)20(27)26-11-14(9-18(26)21(28)29)12-33-16-5-7-24-17(10-16)15-6-8-32-13-15/h5-8,10,13-14,18-19H,9,11-12H2,1-4H3,(H,25,30)(H,28,29)/t14?,18-,19+/m0/s1
InChIKeyDBCJLECZZIMGEX-GGUZCGDUSA-N
XLogP2.79
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 23595455
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
CID 22250190
(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,4S)-4-[6-(furan-3-yl)-2-methoxy-3,4-dihydropyridin-3-yl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 71197140
(2S,4R)-4-[1-[[2-(furan-3-yl)-4-pyridinyl]oxy]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143671550
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
methyl N-[1-[4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595436
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 70642811
(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
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 58868631) is (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1CC(COc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBCJLECZZIMGEX-GGUZCGDUSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-23(2,3)19(25-22(30)31-4)20(27)26-11-14(9-18(26)21(28)29)12-33-16-5-7-24-17(10-16)15-6-8-32-13-15/h5-8,10,13-14,18-19H,9,11-12H2,1-4H3,(H,25,30)(H,28,29)/t14?,18-,19+/m0/s1.
What are the key properties of (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58868631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).