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

C30H29N3O4 — CID 70064531

IUPAC3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N3O4/c31-18-9-3-4-10-22-15-16-26-25(20-22)30(37)32(19-17-28(35)36)21-27(34)33(26)29(23-11-5-1-6-12-23)24-13-7-2-8-14-24/h1-2,5-8,11-16,20,29H,3,9,17-19,21,31H2,(H,35,36)
InChIKeyNAVPBIFASBFPAB-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.83
Rot. Bonds8

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

3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 70064531) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID70064531
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N3O4/c31-18-9-3-4-10-22-15-16-26-25(20-22)30(37)32(19-17-28(35)36)21-27(34)33(26)29(23-11-5-1-6-12-23)24-13-7-2-8-14-24/h1-2,5-8,11-16,20,29H,3,9,17-19,21,31H2,(H,35,36)
InChIKeyNAVPBIFASBFPAB-UHFFFAOYSA-N
XLogP3.83
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 70064531) is 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is NAVPBIFASBFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c31-18-9-3-4-10-22-15-16-26-25(20-22)30(37)32(19-17-28(35)36)21-27(34)33(26)29(23-11-5-1-6-12-23)24-13-7-2-8-14-24/h1-2,5-8,11-16,20,29H,3,9,17-19,21,31H2,(H,35,36).
What are the key properties of 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 70064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).