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

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59423485) has the molecular formula C35H42N6O8S and a molecular weight of 706.82 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID	59423485
Molecular Formula	C35H42N6O8S
Molecular Weight	706.82 g/mol
Exact Mass	706.28
IUPAC Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(OC)ccn1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C35H42N6O8S/c1-6-22-18-35(22,34(44)40-50(45,46)26-8-9-26)39-31(42)28-16-25(49-32-27-10-7-23(47-4)15-21(27)11-13-37-32)19-41(28)33(43)30(20(2)3)38-29-17-24(48-5)12-14-36-29/h6-7,10-15,17,20,22,25-26,28,30H,1,8-9,16,18-19H2,2-5H3,(H,36,38)(H,39,42)(H,40,44)/t22-,25-,28+,30?,35-/m1/s1
InChIKey	ZBLMYMVGEHOIET-HZXHRANFSA-N
XLogP	2.80
TPSA	178.15 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 59423485) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(Nc1cc(OC)ccn1)C(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is ZBLMYMVGEHOIET-HZXHRANFSA-N. The full InChI is InChI=1S/C35H42N6O8S/c1-6-22-18-35(22,34(44)40-50(45,46)26-8-9-26)39-31(42)28-16-25(49-32-27-10-7-23(47-4)15-21(27)11-13-37-32)19-41(28)33(43)30(20(2)3)38-29-17-24(48-5)12-14-36-29/h6-7,10-15,17,20,22,25-26,28,30H,1,8-9,16,18-19H2,2-5H3,(H,36,38)(H,39,42)(H,40,44)/t22-,25-,28+,30?,35-/m1/s1.

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 706.82 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[2-[(4-methoxy-2-pyridinyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).