tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate

C38H50ClN5O9S — CID 159405077

IUPACtert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C38H50ClN5O9S/c1-7-9-10-11-12-13-23(18-31(45)53-37(3,4)5)35(47)44-22-26(52-34-32(39)40-28-17-14-25(51-6)19-29(28)41-34)20-30(44)33(46)42-38(21-24(38)8-2)36(48)43-54(49,50)27-15-16-27/h7-8,14,17,19,23-24,26-27,30H,1-2,9-13,15-16,18,20-22H2,3-6H3,(H,42,46)(H,43,48)/t23-,24-,26-,30+,38-/m1/s1
InChIKeyLNVRCRUNFHYGRH-TUSINSSFSA-N
MW788.36 g/mol
LogP4.79
Rot. Bonds18

About tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate

tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate (PubChem CID 159405077) has the molecular formula C38H50ClN5O9S and a molecular weight of 788.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
PubChem CID159405077
Molecular FormulaC38H50ClN5O9S
Molecular Weight788.36 g/mol
Exact Mass787.30
IUPAC Nametert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C38H50ClN5O9S/c1-7-9-10-11-12-13-23(18-31(45)53-37(3,4)5)35(47)44-22-26(52-34-32(39)40-28-17-14-25(51-6)19-29(28)41-34)20-30(44)33(46)42-38(21-24(38)8-2)36(48)43-54(49,50)27-15-16-27/h7-8,14,17,19,23-24,26-27,30H,1-2,9-13,15-16,18,20-22H2,3-6H3,(H,42,46)(H,43,48)/t23-,24-,26-,30+,38-/m1/s1
InChIKeyLNVRCRUNFHYGRH-TUSINSSFSA-N
XLogP4.79
TPSA183.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate with MolForge

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Related Compounds

[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443261
[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146443152
tert-butyl (3R)-3-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carbonyl]dec-9-enoate
CID 148561094
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
tert-butyl (3S)-3-[(2S,4R)-4-[(3-chloro-8-methoxy-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158908189
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163666429
(4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593997
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
(2S,4R)-1-[(2S)-2-aminopropanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 59423582
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfinylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 155736392
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate
CID 75577551
tert-butyl N-[1-[4-(3-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The IUPAC name of tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate (CID 159405077) is tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.
What is the InChIKey of tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
The InChIKey is LNVRCRUNFHYGRH-TUSINSSFSA-N. The full InChI is InChI=1S/C38H50ClN5O9S/c1-7-9-10-11-12-13-23(18-31(45)53-37(3,4)5)35(47)44-22-26(52-34-32(39)40-28-17-14-25(51-6)19-29(28)41-34)20-30(44)33(46)42-38(21-24(38)8-2)36(48)43-54(49,50)27-15-16-27/h7-8,14,17,19,23-24,26-27,30H,1-2,9-13,15-16,18,20-22H2,3-6H3,(H,42,46)(H,43,48)/t23-,24-,26-,30+,38-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate?
tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate has a molecular weight of 788.36 g/mol, XLogP of 4.79, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]dec-9-enoate is sourced from PubChem (CID 159405077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).