trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C31H40N4O7S — CID 159768004

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159768004) has the molecular formula C31H40N4O7S and a molecular weight of 612.75 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159768004
• Molecular Formula: C31H40N4O7S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.26
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CN)[C@H](C)OC)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C31H40N4O7S/c1-5-21-14-31(21,30(38)34-43(39,40)23-7-8-23)15-27(36)26-13-22(17-35(26)29(37)25(16-32)19(3)41-4)42-28-24-9-6-18(2)12-20(24)10-11-33-28/h5-6,9-12,19,21-23,25-26H,1,7-8,13-17,32H2,2-4H3,(H,34,38)/t19-,21+,22+,25-,26-,31+/m0/s1
• InChIKey: DZZPWSCTEMOBSL-GDLZKXKKSA-N
• XLogP: 2.26
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159768004) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CN)[C@H](C)OC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is DZZPWSCTEMOBSL-GDLZKXKKSA-N. The full InChI is InChI=1S/C31H40N4O7S/c1-5-21-14-31(21,30(38)34-43(39,40)23-7-8-23)15-27(36)26-13-22(17-35(26)29(37)25(16-32)19(3)41-4)42-28-24-9-6-18(2)12-20(24)10-11-33-28/h5-6,9-12,19,21-23,25-26H,1,7-8,13-17,32H2,2-4H3,(H,34,38)/t19-,21+,22+,25-,26-,31+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 612.75 g/mol, XLogP of 2.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S,3S)-2-(aminomethyl)-3-methoxybutanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159768004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).