2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

C29H33BrN4O5 — CID 155453083

About 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 155453083) has the molecular formula C29H33BrN4O5 and a molecular weight of 597.51 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 155453083
• Molecular Formula: C29H33BrN4O5
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.16
• IUPAC Name: 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CCC(=O)OCOC(=O)OC(C(C)C)C(C)C
• InChI: InChI=1S/C29H33BrN4O5/c1-17(2)27(18(3)4)39-29(36)38-16-37-25(35)12-10-23-28-32-15-19(5)34(28)24-11-9-20(30)14-21(24)26(33-23)22-8-6-7-13-31-22/h6-9,11,13-15,17-18,23,27H,10,12,16H2,1-5H3/t23-/m0/s1
• InChIKey: PEXLBAKEYGXCMA-QHCPKHFHSA-N
• XLogP: 6.35
• TPSA: 104.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (CID 155453083) is 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CCC(=O)OCOC(=O)OC(C(C)C)C(C)C.

What is the InChIKey of 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is PEXLBAKEYGXCMA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33BrN4O5/c1-17(2)27(18(3)4)39-29(36)38-16-37-25(35)12-10-23-28-32-15-19(5)34(28)24-11-9-20(30)14-21(24)26(33-23)22-8-6-7-13-31-22/h6-9,11,13-15,17-18,23,27H,10,12,16H2,1-5H3/t23-/m0/s1.

What are the key properties of 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 597.51 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 155453083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).