methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

C26H32N4O4S — CID 44549613

IUPACmethyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(N)=S)C4CCCCC4)C3)c2c1
InChIInChI=1S/C26H32N4O4S/c1-3-16-9-10-17-11-12-28-23(20(17)13-16)34-19-14-21(25(32)33-2)30(15-19)24(31)22(29-26(27)35)18-7-5-4-6-8-18/h3,9-13,18-19,21-22H,1,4-8,14-15H2,2H3,(H3,27,29,35)/t19-,21+,22+/m1/s1
InChIKeyBCDKUGIVRYYFJV-HJNYFJLDSA-N
MW496.63 g/mol
LogP3.18
Rot. Bonds7

About methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (PubChem CID 44549613) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
PubChem CID44549613
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
SMILESC=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(N)=S)C4CCCCC4)C3)c2c1
InChIInChI=1S/C26H32N4O4S/c1-3-16-9-10-17-11-12-28-23(20(17)13-16)34-19-14-21(25(32)33-2)30(15-19)24(31)22(29-26(27)35)18-7-5-4-6-8-18/h3,9-13,18-19,21-22H,1,4-8,14-15H2,2H3,(H3,27,29,35)/t19-,21+,22+/m1/s1
InChIKeyBCDKUGIVRYYFJV-HJNYFJLDSA-N
XLogP3.18
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 44550330
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549477
[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
CID 90922476
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 87195837
(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 163757402
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58593791
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 91321294
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-1-[(2S)-2-[[(2-nitrophenyl)sulfonylamino]methyl]-4-oxo-4-pent-4-enoxybutanoyl]pyrrolidine-2-carboxylate
CID 157079191
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123394095
4-(7-chloroisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 22250215

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate (CID 44549613) is methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is C=Cc1ccc2ccnc(O[C@@H]3C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(N)=S)C4CCCCC4)C3)c2c1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is BCDKUGIVRYYFJV-HJNYFJLDSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-16-9-10-17-11-12-28-23(20(17)13-16)34-19-14-21(25(32)33-2)30(15-19)24(31)22(29-26(27)35)18-7-5-4-6-8-18/h3,9-13,18-19,21-22H,1,4-8,14-15H2,2H3,(H3,27,29,35)/t19-,21+,22+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44549613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).