(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid

C26H33N3O6 — CID 70266282

IUPAC(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C26H33N3O6/c1-26(2,3)21(28-25(33)35-17-9-5-6-10-17)23(30)29-15-18(14-20(29)24(31)32)34-22-19-11-7-4-8-16(19)12-13-27-22/h4,7-8,11-13,17-18,20-21H,5-6,9-10,14-15H2,1-3H3,(H,28,33)(H,31,32)/t18-,20+,21-/m1/s1
InChIKeyNGKQLPOZWGWNSW-HLAWJBBLSA-N
MW483.57 g/mol
LogP3.75
Rot. Bonds6

About (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid (PubChem CID 70266282) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
PubChem CID70266282
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C26H33N3O6/c1-26(2,3)21(28-25(33)35-17-9-5-6-10-17)23(30)29-15-18(14-20(29)24(31)32)34-22-19-11-7-4-8-16(19)12-13-27-22/h4,7-8,11-13,17-18,20-21H,5-6,9-10,14-15H2,1-3H3,(H,28,33)(H,31,32)/t18-,20+,21-/m1/s1
InChIKeyNGKQLPOZWGWNSW-HLAWJBBLSA-N
XLogP3.75
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl N-[(2S)-1-[(3S,5S)-5-carbamoyl-3-isoquinolin-1-yloxycycloheptyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786518
bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
CID 143734988
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
phenyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082466
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
(2-methoxyphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593607
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
CID 163519595
2-fluoroethyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595232
(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58593827
hexyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595418

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid (CID 70266282) is (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid?
The InChIKey is NGKQLPOZWGWNSW-HLAWJBBLSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-26(2,3)21(28-25(33)35-17-9-5-6-10-17)23(30)29-15-18(14-20(29)24(31)32)34-22-19-11-7-4-8-16(19)12-13-27-22/h4,7-8,11-13,17-18,20-21H,5-6,9-10,14-15H2,1-3H3,(H,28,33)(H,31,32)/t18-,20+,21-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70266282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).