2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid

C34H41N5O8 — CID 177196156

About 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid

2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid (PubChem CID 177196156) has the molecular formula C34H41N5O8 and a molecular weight of 647.73 g/mol. Its IUPAC name is 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid
• PubChem CID: 177196156
• Molecular Formula: C34H41N5O8
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.30
• IUPAC Name: 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid
• SMILES: Cc1cc(CN2CCCCN(Cc3cc(C)cc(C(=O)NCC(=O)O)c3O)Cc3cccc(n3)CC2)c(O)c(C(=O)NCC(=O)O)c1
• InChI: InChI=1S/C34H41N5O8/c1-21-12-23(31(44)27(14-21)33(46)35-16-29(40)41)18-38-9-3-4-10-39(20-26-7-5-6-25(37-26)8-11-38)19-24-13-22(2)15-28(32(24)45)34(47)36-17-30(42)43/h5-7,12-15,44-45H,3-4,8-11,16-20H2,1-2H3,(H,35,46)(H,36,47)(H,40,41)(H,42,43)
• InChIKey: JPSFANPRZXSPRZ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 192.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid (CID 177196156) is 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid is Cc1cc(CN2CCCCN(Cc3cc(C)cc(C(=O)NCC(=O)O)c3O)Cc3cccc(n3)CC2)c(O)c(C(=O)NCC(=O)O)c1.

What is the InChIKey of 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid?

The InChIKey is JPSFANPRZXSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8/c1-21-12-23(31(44)27(14-21)33(46)35-16-29(40)41)18-38-9-3-4-10-39(20-26-7-5-6-25(37-26)8-11-38)19-24-13-22(2)15-28(32(24)45)34(47)36-17-30(42)43/h5-7,12-15,44-45H,3-4,8-11,16-20H2,1-2H3,(H,35,46)(H,36,47)(H,40,41)(H,42,43).

What are the key properties of 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid?

2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid has a molecular weight of 647.73 g/mol, XLogP of 2.58, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[3-[[3-(carboxymethylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 177196156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).