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

C33H31N3O5 — CID 70065375

IUPAC3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCOc1ccc(-c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31N3O5/c34-18-20-41-27-14-11-23(12-15-27)26-13-16-29-28(21-26)33(40)35(19-17-31(38)39)22-30(37)36(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32H,17-20,22,34H2,(H,38,39)
InChIKeyHRHJYYSAMDVFTE-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.74
Rot. Bonds10

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

3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 70065375) has the molecular formula C33H31N3O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
PubChem CID70065375
Molecular FormulaC33H31N3O5
Molecular Weight549.63 g/mol
Exact Mass549.23
IUPAC Name3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
SMILESNCCOc1ccc(-c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31N3O5/c34-18-20-41-27-14-11-23(12-15-27)26-13-16-29-28(21-26)33(40)35(19-17-31(38)39)22-30(37)36(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32H,17-20,22,34H2,(H,38,39)
InChIKeyHRHJYYSAMDVFTE-UHFFFAOYSA-N
XLogP4.74
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The IUPAC name of 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 70065375) is 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NCCOc1ccc(-c2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
The InChIKey is HRHJYYSAMDVFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5/c34-18-20-41-27-14-11-23(12-15-27)26-13-16-29-28(21-26)33(40)35(19-17-31(38)39)22-30(37)36(29)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-16,21,32H,17-20,22,34H2,(H,38,39).
What are the key properties of 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?
3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(2-aminoethoxy)phenyl]-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 70065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).