[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid

C46H49F3N6O10S — CID 87515729

About [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 87515729) has the molecular formula C46H49F3N6O10S and a molecular weight of 934.99 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 87515729
• Molecular Formula: C46H49F3N6O10S
• Molecular Weight: 934.99 g/mol
• Exact Mass: 934.32
• IUPAC Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN(C)C(=O)C(=C)C(F)(F)F)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C46H49F3N6O10S/c1-8-29-24-45(29,42(59)52-66(62,63)32-17-13-10-14-18-32)51-39(56)36-22-31(65-38-23-34(28-15-11-9-12-16-28)50-35-21-30(64-7)19-20-33(35)38)25-54(36)41(58)37(55(43(60)61)44(3,4)5)26-53(6)40(57)27(2)46(47,48)49/h8-21,23,29,31,36-37H,1-2,22,24-26H2,3-7H3,(H,51,56)(H,52,59)(H,60,61)/t29-,31-,36+,37+,45-/m1/s1
• InChIKey: OETRHRBICNPBDD-SCDIIXGQSA-N
• XLogP: 5.55
• TPSA: 204.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.99
LogP ≤ 5	5.55
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 [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 87515729) is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@H](CN(C)C(=O)C(=C)C(F)(F)F)N(C(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid?

The InChIKey is OETRHRBICNPBDD-SCDIIXGQSA-N. The full InChI is InChI=1S/C46H49F3N6O10S/c1-8-29-24-45(29,42(59)52-66(62,63)32-17-13-10-14-18-32)51-39(56)36-22-31(65-38-23-34(28-15-11-9-12-16-28)50-35-21-30(64-7)19-20-33(35)38)25-54(36)41(58)37(55(43(60)61)44(3,4)5)26-53(6)40(57)27(2)46(47,48)49/h8-21,23,29,31,36-37H,1-2,22,24-26H2,3-7H3,(H,51,56)(H,52,59)(H,60,61)/t29-,31-,36+,37+,45-/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid?

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 934.99 g/mol, XLogP of 5.55, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl-[2-(trifluoromethyl)prop-2-enoyl]amino]-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 87515729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).