(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

About (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 25064521) has the molecular formula C35H42N6O7S and a molecular weight of 690.82 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID	25064521
Molecular Formula	C35H42N6O7S
Molecular Weight	690.82 g/mol
Exact Mass	690.28
IUPAC Name	(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILES	C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N(C(=O)[C@@H](N)C(C)C)c1cc(C)ccn1
InChI	InChI=1S/C35H42N6O7S/c1-6-23-18-35(23,34(44)39-49(45,46)26-8-9-26)40-19-25(48-31-27-10-7-24(47-5)16-22(27)12-14-38-31)17-28(40)32(42)41(33(43)30(36)20(2)3)29-15-21(4)11-13-37-29/h6-7,10-16,20,23,25-26,28,30H,1,8-9,17-19,36H2,2-5H3,(H,39,44)/t23-,25-,28+,30+,35-/m1/s1
InChIKey	ASGQUJBETVAUCX-ZCXKTIMLSA-N
XLogP	2.86
TPSA	174.12 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 25064521) is (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N(C(=O)[C@@H](N)C(C)C)c1cc(C)ccn1.

What is the InChIKey of (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is ASGQUJBETVAUCX-ZCXKTIMLSA-N. The full InChI is InChI=1S/C35H42N6O7S/c1-6-23-18-35(23,34(44)39-49(45,46)26-8-9-26)40-19-25(48-31-27-10-7-24(47-5)16-22(27)12-14-38-31)17-28(40)32(42)41(33(43)30(36)20(2)3)29-15-21(4)11-13-37-29/h6-7,10-16,20,23,25-26,28,30H,1,8-9,17-19,36H2,2-5H3,(H,39,44)/t23-,25-,28+,30+,35-/m1/s1.

What are the key properties of (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 690.82 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-2-amino-3-methylbutanoyl]-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-N-(4-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25064521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).