(2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C55H65N9O11S2 — CID 122496579

About (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 122496579) has the molecular formula C55H65N9O11S2 and a molecular weight of 1092.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 122496579
• Molecular Formula: C55H65N9O11S2
• Molecular Weight: 1092.31 g/mol
• Exact Mass: 1091.42
• IUPAC Name: (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC(=O)NC[C@H](NC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)N[C@@H]21)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C
• InChI: InChI=1S/C55H65N9O11S2/c1-4-35-30-55(35,53(70)63-77(72,73)38-19-11-7-12-20-38)62-51(68)44-28-37(75-45-29-40(34-17-9-6-10-18-34)58-41-27-36(74-3)24-25-39(41)45)32-64(44)52(69)42(31-57-47(65)5-2)59-49(67)23-13-8-16-26-56-48(66)22-15-14-21-46-50-43(33-76-46)60-54(71)61-50/h4-7,9-12,17-20,24-25,27,29,35,37,42-44,46,50H,1-2,8,13-16,21-23,26,28,30-33H2,3H3,(H,56,66)(H,57,65)(H,59,67)(H,62,68)(H,63,70)(H2,60,61,71)/t35-,37?,42+,43?,44+,46?,50+,55-/m1/s1
• InChIKey: FCMGBYMOOGUDDS-ZJEYYDNXSA-N
• XLogP: 4.01
• TPSA: 272.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.31
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 122496579) is (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC(=O)NC[C@H](NC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)N[C@@H]21)C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)c2ccccc2)C[C@H]1C=C.

What is the InChIKey of (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is FCMGBYMOOGUDDS-ZJEYYDNXSA-N. The full InChI is InChI=1S/C55H65N9O11S2/c1-4-35-30-55(35,53(70)63-77(72,73)38-19-11-7-12-20-38)62-51(68)44-28-37(75-45-29-40(34-17-9-6-10-18-34)58-41-27-36(74-3)24-25-39(41)45)32-64(44)52(69)42(31-57-47(65)5-2)59-49(67)23-13-8-16-26-56-48(66)22-15-14-21-46-50-43(33-76-46)60-54(71)61-50/h4-7,9-12,17-20,24-25,27,29,35,37,42-44,46,50H,1-2,8,13-16,21-23,26,28,30-33H2,3H3,(H,56,66)(H,57,65)(H,59,67)(H,62,68)(H,63,70)(H2,60,61,71)/t35-,37?,42+,43?,44+,46?,50+,55-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 1092.31 g/mol, XLogP of 4.01, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[6-[5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-(prop-2-enoylamino)propanoyl]-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 122496579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).