5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid

C23H37N7O7 — CID 166131957

About 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid

5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid (PubChem CID 166131957) has the molecular formula C23H37N7O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid
• PubChem CID: 166131957
• Molecular Formula: C23H37N7O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.28
• IUPAC Name: 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid
• SMILES: NNC(CCC(=O)NCCCN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C23H37N7O7/c24-27-19(23(36)37)5-6-20(31)25-7-2-8-28-9-11-29(15-21(32)33)13-17-3-1-4-18(26-17)14-30(12-10-28)16-22(34)35/h1,3-4,19,27H,2,5-16,24H2,(H,25,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: CDPCTHIMLLGQRD-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 201.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid?

The IUPAC name of 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid (CID 166131957) is 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid is NNC(CCC(=O)NCCCN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid?

The InChIKey is CDPCTHIMLLGQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O7/c24-27-19(23(36)37)5-6-20(31)25-7-2-8-28-9-11-29(15-21(32)33)13-17-3-1-4-18(26-17)14-30(12-10-28)16-22(34)35/h1,3-4,19,27H,2,5-16,24H2,(H,25,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid?

5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid has a molecular weight of 523.59 g/mol, XLogP of -1.63, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid is sourced from PubChem (CID 166131957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).