(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C26H33N3O7 — CID 58593832

IUPAC(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C26H33N3O7/c1-26(2,3)22(28-25(33)36-17-6-4-5-7-17)23(30)29-14-19(13-21(29)24(31)32)35-18-8-10-27-20(12-18)16-9-11-34-15-16/h8-12,15,17,19,21-22H,4-7,13-14H2,1-3H3,(H,28,33)(H,31,32)/t19-,21+,22-/m1/s1
InChIKeyURODDQGLMZZYPQ-BAGYTPMASA-N
MW499.56 g/mol
LogP3.86
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 58593832) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID58593832
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C26H33N3O7/c1-26(2,3)22(28-25(33)36-17-6-4-5-7-17)23(30)29-14-19(13-21(29)24(31)32)35-18-8-10-27-20(12-18)16-9-11-34-15-16/h8-12,15,17,19,21-22H,4-7,13-14H2,1-3H3,(H,28,33)(H,31,32)/t19-,21+,22-/m1/s1
InChIKeyURODDQGLMZZYPQ-BAGYTPMASA-N
XLogP3.86
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
CID 143734988
(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
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595173
(2S,4R)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-formyl-3,3-dimethylbutyl]-4-[[2-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 163707041
1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
CID 163519595
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid
CID 58593793

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 58593832) is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2ccnc(-c3ccoc3)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is URODDQGLMZZYPQ-BAGYTPMASA-N. The full InChI is InChI=1S/C26H33N3O7/c1-26(2,3)22(28-25(33)36-17-6-4-5-7-17)23(30)29-14-19(13-21(29)24(31)32)35-18-8-10-27-20(12-18)16-9-11-34-15-16/h8-12,15,17,19,21-22H,4-7,13-14H2,1-3H3,(H,28,33)(H,31,32)/t19-,21+,22-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 499.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58593832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).