tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C26H35BrN4O5 — CID 142420833

About tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 142420833) has the molecular formula C26H35BrN4O5 and a molecular weight of 563.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 142420833
• Molecular Formula: C26H35BrN4O5
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.18
• IUPAC Name: tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=CCCC(=O)NCC12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)Nc1nc(Br)ccc1COCC=C)C2
• InChI: InChI=1S/C26H35BrN4O5/c1-6-8-9-21(32)28-16-26-13-18(31(19(26)14-26)24(34)36-25(3,4)5)23(33)30-22-17(15-35-12-7-2)10-11-20(27)29-22/h6-7,10-11,18-19H,1-2,8-9,12-16H2,3-5H3,(H,28,32)(H,29,30,33)/t18-,19?,26?/m0/s1
• InChIKey: APACQJVMTGWIPG-IXQXIYAPSA-N
• XLogP: 4.34
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 142420833) is tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCCC(=O)NCC12CC1N(C(=O)OC(C)(C)C)[C@H](C(=O)Nc1nc(Br)ccc1COCC=C)C2.

What is the InChIKey of tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is APACQJVMTGWIPG-IXQXIYAPSA-N. The full InChI is InChI=1S/C26H35BrN4O5/c1-6-8-9-21(32)28-16-26-13-18(31(19(26)14-26)24(34)36-25(3,4)5)23(33)30-22-17(15-35-12-7-2)10-11-20(27)29-22/h6-7,10-11,18-19H,1-2,8-9,12-16H2,3-5H3,(H,28,32)(H,29,30,33)/t18-,19?,26?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 563.49 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 142420833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).