methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate

C20H27N3O6S2 — CID 57132979

IUPACmethyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1[C@@H](NS(=O)(=O)c2cccc3cnccc23)CCN1S(C)(=O)=O
InChIInChI=1S/C20H27N3O6S2/c1-29-20(24)9-4-3-7-18-17(11-13-23(18)30(2,25)26)22-31(27,28)19-8-5-6-15-14-21-12-10-16(15)19/h5-6,8,10,12,14,17-18,22H,3-4,7,9,11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyXXKJECLSKXAFRT-ZWKOTPCHSA-N
MW469.59 g/mol
LogP1.65
Rot. Bonds9

About methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate

methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate (PubChem CID 57132979) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate
PubChem CID57132979
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Namemethyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1[C@@H](NS(=O)(=O)c2cccc3cnccc23)CCN1S(C)(=O)=O
InChIInChI=1S/C20H27N3O6S2/c1-29-20(24)9-4-3-7-18-17(11-13-23(18)30(2,25)26)22-31(27,28)19-8-5-6-15-14-21-12-10-16(15)19/h5-6,8,10,12,14,17-18,22H,3-4,7,9,11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyXXKJECLSKXAFRT-ZWKOTPCHSA-N
XLogP1.65
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate with MolForge

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Related Compounds

N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]cyclohexyl]isoquinoline-5-sulfonamide
CID 67873381
N-(1-phenylpiperidin-4-yl)isoquinoline-5-sulfonamide
CID 126775893
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
CID 99816349
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate?
The IUPAC name of methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate (CID 57132979) is methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate is COC(=O)CCCC[C@@H]1[C@@H](NS(=O)(=O)c2cccc3cnccc23)CCN1S(C)(=O)=O.
What is the InChIKey of methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate?
The InChIKey is XXKJECLSKXAFRT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-29-20(24)9-4-3-7-18-17(11-13-23(18)30(2,25)26)22-31(27,28)19-8-5-6-15-14-21-12-10-16(15)19/h5-6,8,10,12,14,17-18,22H,3-4,7,9,11,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate?
methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate has a molecular weight of 469.59 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,3S)-3-(isoquinolin-5-ylsulfonylamino)-1-methylsulfonylpyrrolidin-2-yl]pentanoate is sourced from PubChem (CID 57132979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).