(2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C40H50N8O10S2 — CID 58001610

About (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 58001610) has the molecular formula C40H50N8O10S2 and a molecular weight of 867.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 58001610
• Molecular Formula: C40H50N8O10S2
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.31
• IUPAC Name: (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC(=O)NC[C@H](NC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C40H50N8O10S2/c1-4-23-18-40(23,38(53)47-60(55,56)26-11-12-26)46-35(51)30-17-25(58-36-27-13-10-24(57-3)16-22(27)14-15-41-36)20-48(30)37(52)28(19-42-32(49)5-2)43-33(50)9-7-6-8-31-34-29(21-59-31)44-39(54)45-34/h4-5,10,13-16,23,25-26,28-31,34H,1-2,6-9,11-12,17-21H2,3H3,(H,42,49)(H,43,50)(H,46,51)(H,47,53)(H2,44,45,54)/t23?,25-,28+,29-,30+,31?,34-,40-/m1/s1
• InChIKey: PALLQRLFRCXKKW-GWFXYALGSA-N
• XLogP: 0.77
• TPSA: 243.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 58001610) is (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=CC(=O)NC[C@H](NC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N1C[C@H](Oc2nccc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is PALLQRLFRCXKKW-GWFXYALGSA-N. The full InChI is InChI=1S/C40H50N8O10S2/c1-4-23-18-40(23,38(53)47-60(55,56)26-11-12-26)46-35(51)30-17-25(58-36-27-13-10-24(57-3)16-22(27)14-15-41-36)20-48(30)37(52)28(19-42-32(49)5-2)43-33(50)9-7-6-8-31-34-29(21-59-31)44-39(54)45-34/h4-5,10,13-16,23,25-26,28-31,34H,1-2,6-9,11-12,17-21H2,3H3,(H,42,49)(H,43,50)(H,46,51)(H,47,53)(H2,44,45,54)/t23?,25-,28+,29-,30+,31?,34-,40-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 867.02 g/mol, XLogP of 0.77, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58001610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).