tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C27H31N5O4 — CID 177092993

About tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 177092993) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• PubChem CID: 177092993
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• SMILES: COc1ccc2c(c1)C(c1ccc(/C=C/CNO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C27H31N5O4/c1-17-30-31-26-22(16-24(33)36-27(2,3)4)29-25(19-10-8-18(9-11-19)7-6-14-28-34)21-15-20(35-5)12-13-23(21)32(17)26/h6-13,15,22,28,34H,14,16H2,1-5H3/b7-6+/t22-/m0/s1
• InChIKey: DRYVLRVZBMTRKR-WMWRJIBUSA-N
• XLogP: 4.20
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 177092993) is tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is COc1ccc2c(c1)C(c1ccc(/C=C/CNO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The InChIKey is DRYVLRVZBMTRKR-WMWRJIBUSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17-30-31-26-22(16-24(33)36-27(2,3)4)29-25(19-10-8-18(9-11-19)7-6-14-28-34)21-15-20(35-5)12-13-23(21)32(17)26/h6-13,15,22,28,34H,14,16H2,1-5H3/b7-6+/t22-/m0/s1.

What are the key properties of tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 489.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4S)-6-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 177092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).