(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 68613134) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
PubChem CID	68613134
Molecular Formula	C33H41N5O8S
Molecular Weight	667.79 g/mol
Exact Mass	667.27
IUPAC Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide
SMILES	C=CC(=O)NC(CC(C)C)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChI	InChI=1S/C33H41N5O8S/c1-6-21-17-33(21,32(42)37-47(43,44)24-9-10-24)36-29(40)27-16-23(18-38(27)31(41)26(14-19(3)4)35-28(39)7-2)46-30-25-11-8-22(45-5)15-20(25)12-13-34-30/h6-8,11-13,15,19,21,23-24,26-27H,1-2,9-10,14,16-18H2,3-5H3,(H,35,39)(H,36,40)(H,37,42)/t21-,23-,26?,27+,33-/m1/s1
InChIKey	KBAXXIJIGJPDHG-OBMXRSQYSA-N
XLogP	1.98
TPSA	173.10 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide (CID 68613134) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]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-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide is C=CC(=O)NC(CC(C)C)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KBAXXIJIGJPDHG-OBMXRSQYSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-6-21-17-33(21,32(42)37-47(43,44)24-9-10-24)36-29(40)27-16-23(18-38(27)31(41)26(14-19(3)4)35-28(39)7-2)46-30-25-11-8-22(45-5)15-20(25)12-13-34-30/h6-8,11-13,15,19,21,23-24,26-27H,1-2,9-10,14,16-18H2,3-5H3,(H,35,39)(H,36,40)(H,37,42)/t21-,23-,26?,27+,33-/m1/s1.

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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxy-1-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 667.79 g/mol, XLogP of 1.98, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-methyl-2-(prop-2-enoylamino)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68613134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).