(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

C23H31N3O7 — CID 71197140

IUPAC(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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C2CC=C(c3ccoc3)N=C2OC)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H31N3O7/c1-23(2,3)18(25-22(30)32-5)20(27)26-11-14(10-17(26)21(28)29)15-6-7-16(24-19(15)31-4)13-8-9-33-12-13/h7-9,12,14-15,17-18H,6,10-11H2,1-5H3,(H,25,30)(H,28,29)/t14-,15?,17+,18-/m1/s1
InChIKeyBNKLHTLGSHIMCP-IOVMHBDKSA-N
MW461.52 g/mol
LogP2.76
Rot. Bonds5

About (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

(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 (PubChem CID 71197140) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71197140
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name(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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C2CC=C(c3ccoc3)N=C2OC)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C23H31N3O7/c1-23(2,3)18(25-22(30)32-5)20(27)26-11-14(10-17(26)21(28)29)15-6-7-16(24-19(15)31-4)13-8-9-33-12-13/h7-9,12,14-15,17-18H,6,10-11H2,1-5H3,(H,25,30)(H,28,29)/t14-,15?,17+,18-/m1/s1
InChIKeyBNKLHTLGSHIMCP-IOVMHBDKSA-N
XLogP2.76
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid
CID 71097215
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 168976254
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
CID 22250190
(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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 58594057
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)N[C@H](C(=O)N1C[C@H](C2CC=C(c3ccoc3)N=C2OC)C[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is BNKLHTLGSHIMCP-IOVMHBDKSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-23(2,3)18(25-22(30)32-5)20(27)26-11-14(10-17(26)21(28)29)15-6-7-16(24-19(15)31-4)13-8-9-33-12-13/h7-9,12,14-15,17-18H,6,10-11H2,1-5H3,(H,25,30)(H,28,29)/t14-,15?,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).