3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid

C33H36N4O7 — CID 90432341

IUPAC3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(Cc2ccccc2)CC(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C33H36N4O7/c34-33(35)36-26-11-9-23(10-12-26)32(43)44-27-13-14-28-24(17-27)7-4-8-25(28)18-29(38)37(19-21-5-2-1-3-6-21)20-22(15-30(39)40)16-31(41)42/h1-3,5-6,9-14,17,22,25H,4,7-8,15-16,18-20H2,(H,39,40)(H,41,42)(H4,34,35,36)
InChIKeyTZQOQBBUWPPYRK-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.22
Rot. Bonds13

About 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid

3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid (PubChem CID 90432341) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid.

Molecular Properties

Compound Name3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid
PubChem CID90432341
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Name3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(Cc2ccccc2)CC(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C33H36N4O7/c34-33(35)36-26-11-9-23(10-12-26)32(43)44-27-13-14-28-24(17-27)7-4-8-25(28)18-29(38)37(19-21-5-2-1-3-6-21)20-22(15-30(39)40)16-31(41)42/h1-3,5-6,9-14,17,22,25H,4,7-8,15-16,18-20H2,(H,39,40)(H,41,42)(H4,34,35,36)
InChIKeyTZQOQBBUWPPYRK-UHFFFAOYSA-N
XLogP4.22
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic 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 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid?
The IUPAC name of 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid (CID 90432341) is 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid.
What is the SMILES notation for 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid?
The canonical SMILES for 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(Cc2ccccc2)CC(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid?
The InChIKey is TZQOQBBUWPPYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7/c34-33(35)36-26-11-9-23(10-12-26)32(43)44-27-13-14-28-24(17-27)7-4-8-25(28)18-29(38)37(19-21-5-2-1-3-6-21)20-22(15-30(39)40)16-31(41)42/h1-3,5-6,9-14,17,22,25H,4,7-8,15-16,18-20H2,(H,39,40)(H,41,42)(H4,34,35,36).
What are the key properties of 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid?
3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid has a molecular weight of 600.67 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid is sourced from PubChem (CID 90432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).