tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate

C28H32ClN5O4 — CID 170210515

About tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate (PubChem CID 170210515) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate
• PubChem CID: 170210515
• Molecular Formula: C28H32ClN5O4
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.21
• IUPAC Name: tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate
• SMILES: CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)OC(C)(C)C)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C28H32ClN5O4/c1-17(35)15-23-26-33-32-18(2)34(26)24-12-11-21(37-14-6-13-30-27(36)38-28(3,4)5)16-22(24)25(31-23)19-7-9-20(29)10-8-19/h7-12,16,23H,6,13-15H2,1-5H3,(H,30,36)/t23-/m0/s1
• InChIKey: TVIPKHZGZXTCGY-QHCPKHFHSA-N
• XLogP: 5.39
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate (CID 170210515) is tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate is CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)OC(C)(C)C)ccc2-n2c(C)nnc21.

What is the InChIKey of tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate?

The InChIKey is TVIPKHZGZXTCGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-17(35)15-23-26-33-32-18(2)34(26)24-12-11-21(37-14-6-13-30-27(36)38-28(3,4)5)16-22(24)25(31-23)19-7-9-20(29)10-8-19/h7-12,16,23H,6,13-15H2,1-5H3,(H,30,36)/t23-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate?

tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate has a molecular weight of 538.05 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(4S)-6-(4-chlorophenyl)-1-methyl-4-(2-oxopropyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]carbamate is sourced from PubChem (CID 170210515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).