3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C30H33N3O5 — CID 70067686

IUPAC3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCOc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33N3O5/c31-17-8-3-9-19-38-24-14-15-26-25(20-24)30(37)32(18-16-28(35)36)21-27(34)33(26)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-15,20,29H,3,8-9,16-19,21,31H2,(H,35,36)
InChIKeyYHWISSDSEJBWGW-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.25
Rot. Bonds12

About 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 70067686) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID70067686
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCCCOc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33N3O5/c31-17-8-3-9-19-38-24-14-15-26-25(20-24)30(37)32(18-16-28(35)36)21-27(34)33(26)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-15,20,29H,3,8-9,16-19,21,31H2,(H,35,36)
InChIKeyYHWISSDSEJBWGW-UHFFFAOYSA-N
XLogP4.25
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 70067686) is 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCCCCOc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is YHWISSDSEJBWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c31-17-8-3-9-19-38-24-14-15-26-25(20-24)30(37)32(18-16-28(35)36)21-27(34)33(26)29(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-15,20,29H,3,8-9,16-19,21,31H2,(H,35,36).
What are the key properties of 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentoxy)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 70067686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).