2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid

C27H26N6O4 — CID 69284178

IUPAC2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21
InChIInChI=1S/C27H26N6O4/c34-24(16-33-23-8-4-3-7-22(23)32(17-26(36)37)14-13-25(33)35)28-15-18-9-11-19(12-10-18)29-27-30-20-5-1-2-6-21(20)31-27/h1-12H,13-17H2,(H,28,34)(H,36,37)(H2,29,30,31)
InChIKeyJBOCIDNEDPUVNM-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.25
Rot. Bonds8

About 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid

2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid (PubChem CID 69284178) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid
PubChem CID69284178
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21
InChIInChI=1S/C27H26N6O4/c34-24(16-33-23-8-4-3-7-22(23)32(17-26(36)37)14-13-25(33)35)28-15-18-9-11-19(12-10-18)29-27-30-20-5-1-2-6-21(20)31-27/h1-12H,13-17H2,(H,28,34)(H,36,37)(H2,29,30,31)
InChIKeyJBOCIDNEDPUVNM-UHFFFAOYSA-N
XLogP3.25
TPSA130.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid (CID 69284178) is 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid is O=C(O)CN1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21.
What is the InChIKey of 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid?
The InChIKey is JBOCIDNEDPUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c34-24(16-33-23-8-4-3-7-22(23)32(17-26(36)37)14-13-25(33)35)28-15-18-9-11-19(12-10-18)29-27-30-20-5-1-2-6-21(20)31-27/h1-12H,13-17H2,(H,28,34)(H,36,37)(H2,29,30,31).
What are the key properties of 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid?
2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid has a molecular weight of 498.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 69284178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).