methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C37H50N6O10S — CID 58593822

IUPACmethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC)C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28+,29-,37-/m1/s1
InChIKeyOLROIDLEYZUMPK-OUJIZGGSSA-N
MW770.91 g/mol
LogP2.17
Rot. Bonds14

About methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 58593822) has the molecular formula C37H50N6O10S and a molecular weight of 770.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID58593822
Molecular FormulaC37H50N6O10S
Molecular Weight770.91 g/mol
Exact Mass770.33
IUPAC Namemethyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC)C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28+,29-,37-/m1/s1
InChIKeyOLROIDLEYZUMPK-OUJIZGGSSA-N
XLogP2.17
TPSA211.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 58593822) is methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC)C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is OLROIDLEYZUMPK-OUJIZGGSSA-N. The full InChI is InChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28+,29-,37-/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 770.91 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 58593822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).