(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C38H54N6O9S — CID 46864288

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
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](COC)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1
InChIKeyJOWQZMGGLFJMLG-MRLHPFMNSA-N
MW770.95 g/mol
LogP3.04
Rot. Bonds14

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 46864288) has the molecular formula C38H54N6O9S and a molecular weight of 770.95 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID46864288
Molecular FormulaC38H54N6O9S
Molecular Weight770.95 g/mol
Exact Mass770.37
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
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](COC)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1
InChIKeyJOWQZMGGLFJMLG-MRLHPFMNSA-N
XLogP3.04
TPSA194.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.95
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 46864288) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide 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](COC)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is JOWQZMGGLFJMLG-MRLHPFMNSA-N. The full InChI is InChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 770.95 g/mol, XLogP of 3.04, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 46864288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).