tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid

C40H53N5O10S — CID 68613994

About tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid

tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid (PubChem CID 68613994) has the molecular formula C40H53N5O10S and a molecular weight of 795.96 g/mol. Its IUPAC name is tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid
• PubChem CID: 68613994
• Molecular Formula: C40H53N5O10S
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.35
• IUPAC Name: tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)/C=C\C(C)(C)C)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H53N5O10S/c1-9-25-22-40(25,36(49)43-56(52,53)29-12-13-29)42-33(47)32-21-28(55-34-30-14-11-27(54-8)20-24(30)17-19-41-34)23-44(32)35(48)31(45(37(50)51)39(5,6)7)15-10-26(46)16-18-38(2,3)4/h9,11,14,16-20,25,28-29,31-32H,1,10,12-13,15,21-23H2,2-8H3,(H,42,47)(H,43,49)(H,50,51)/b18-16-/t25-,28-,31+,32+,40-/m1/s1
• InChIKey: SAILPYIPZMHWKS-SRNXVXJISA-N
• XLogP: 4.36
• TPSA: 201.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid (CID 68613994) is tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)/C=C\C(C)(C)C)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid?

The InChIKey is SAILPYIPZMHWKS-SRNXVXJISA-N. The full InChI is InChI=1S/C40H53N5O10S/c1-9-25-22-40(25,36(49)43-56(52,53)29-12-13-29)42-33(47)32-21-28(55-34-30-14-11-27(54-8)20-24(30)17-19-41-34)23-44(32)35(48)31(45(37(50)51)39(5,6)7)15-10-26(46)16-18-38(2,3)4/h9,11,14,16-20,25,28-29,31-32H,1,10,12-13,15,21-23H2,2-8H3,(H,42,47)(H,43,49)(H,50,51)/b18-16-/t25-,28-,31+,32+,40-/m1/s1.

What are the key properties of tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid?

tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid has a molecular weight of 795.96 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(Z,2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8,8-dimethyl-1,5-dioxonon-6-en-2-yl]carbamic acid is sourced from PubChem (CID 68613994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).