(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C51H60Cl2N8O13S3 — CID 158488730

IUPAC(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)Oc1ccc(Cl)cc1.NS(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C45H54ClN7O10S2.C6H6ClNO3S/c1-8-26-22-45(26,41(56)52-65(58,59)63-29-15-13-27(46)14-16-29)51-39(54)36-20-31(23-53(36)40(55)38(44(4,5)6)50-43(57)62-28-11-9-10-12-28)61-37-21-34(35-24-64-42(49-35)47-25(2)3)48-33-19-30(60-7)17-18-32(33)37;7-5-1-3-6(4-2-5)11-12(8,9)10/h8,13-19,21,24-26,28,31,36,38H,1,9-12,20,22-23H2,2-7H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56);1-4H,(H2,8,9,10)/t26-,31-,36+,38-,45-;/m1./s1
InChIKeyHIKVPFQQBAWGKG-HOTKKHJQSA-N
MW1160.19 g/mol
LogP7.70
Rot. Bonds18

About (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 158488730) has the molecular formula C51H60Cl2N8O13S3 and a molecular weight of 1160.19 g/mol. Its IUPAC name is (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID158488730
Molecular FormulaC51H60Cl2N8O13S3
Molecular Weight1160.19 g/mol
Exact Mass1158.28
IUPAC Name(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)Oc1ccc(Cl)cc1.NS(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C45H54ClN7O10S2.C6H6ClNO3S/c1-8-26-22-45(26,41(56)52-65(58,59)63-29-15-13-27(46)14-16-29)51-39(54)36-20-31(23-53(36)40(55)38(44(4,5)6)50-43(57)62-28-11-9-10-12-28)61-37-21-34(35-24-64-42(49-35)47-25(2)3)48-33-19-30(60-7)17-18-32(33)37;7-5-1-3-6(4-2-5)11-12(8,9)10/h8,13-19,21,24-26,28,31,36,38H,1,9-12,20,22-23H2,2-7H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56);1-4H,(H2,8,9,10)/t26-,31-,36+,38-,45-;/m1./s1
InChIKeyHIKVPFQQBAWGKG-HOTKKHJQSA-N
XLogP7.70
TPSA285.87 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.19
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 89107906
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 11721939
[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 58655226
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-propan-2-ylphosphinic acid
CID 11707677
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 20815966
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6,7-dimethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11251337
cyclopentyl N-[(2S)-1-[(2S,4R)-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-2-[[(1R)-2-ethenyl-1-(methylsulfanylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 142269552
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-phenylphosphinic acid
CID 88955097
butyl-[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 88955041
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
CID 57394773
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58680687
[[(1S,2S)-1-[[(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(2-methylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methylpropyl carbonate
CID 59863656

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 158488730) is (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)Oc1ccc(Cl)cc1.NS(=O)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HIKVPFQQBAWGKG-HOTKKHJQSA-N. The full InChI is InChI=1S/C45H54ClN7O10S2.C6H6ClNO3S/c1-8-26-22-45(26,41(56)52-65(58,59)63-29-15-13-27(46)14-16-29)51-39(54)36-20-31(23-53(36)40(55)38(44(4,5)6)50-43(57)62-28-11-9-10-12-28)61-37-21-34(35-24-64-42(49-35)47-25(2)3)48-33-19-30(60-7)17-18-32(33)37;7-5-1-3-6(4-2-5)11-12(8,9)10/h8,13-19,21,24-26,28,31,36,38H,1,9-12,20,22-23H2,2-7H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56);1-4H,(H2,8,9,10)/t26-,31-,36+,38-,45-;/m1./s1.
What are the key properties of (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1160.19 g/mol, XLogP of 7.70, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158488730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).