tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate

C34H37F3N4O7 — CID 164928570

About tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate

tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate (PubChem CID 164928570) has the molecular formula C34H37F3N4O7 and a molecular weight of 670.69 g/mol. Its IUPAC name is tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate
• PubChem CID: 164928570
• Molecular Formula: C34H37F3N4O7
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.26
• IUPAC Name: tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate
• SMILES: C=CC(C)N(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)N[C@H](C=C)CO
• InChI: InChI=1S/C34H37F3N4O7/c1-7-20(3)41(33(46)48-34(4,5)6)40-17-25(31(44)38-16-24-26(36)14-22(35)15-27(24)37)29(43)30(47-19-21-12-10-9-11-13-21)28(40)32(45)39-23(8-2)18-42/h7-15,17,20,23,42H,1-2,16,18-19H2,3-6H3,(H,38,44)(H,39,45)/t20?,23-/m1/s1
• InChIKey: AKKJYJGHKQECDP-GWQXNCQPSA-N
• XLogP: 4.50
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate (CID 164928570) is tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate is C=CC(C)N(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)N[C@H](C=C)CO.

What is the InChIKey of tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate?

The InChIKey is AKKJYJGHKQECDP-GWQXNCQPSA-N. The full InChI is InChI=1S/C34H37F3N4O7/c1-7-20(3)41(33(46)48-34(4,5)6)40-17-25(31(44)38-16-24-26(36)14-22(35)15-27(24)37)29(43)30(47-19-21-12-10-9-11-13-21)28(40)32(45)39-23(8-2)18-42/h7-15,17,20,23,42H,1-2,16,18-19H2,3-6H3,(H,38,44)(H,39,45)/t20?,23-/m1/s1.

What are the key properties of tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate?

tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate has a molecular weight of 670.69 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate is sourced from PubChem (CID 164928570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).