2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate

C23H32N5O9-3 — CID 58085166

About 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate

2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate (PubChem CID 58085166) has the molecular formula C23H32N5O9-3 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate.

Molecular Properties

• Compound Name: 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
• PubChem CID: 58085166
• Molecular Formula: C23H32N5O9-3
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])Cc2ccc(CCC(=O)NCC(O)CO)c(n2)CN(CC(=O)[O-])CC1
• InChI: InChI=1S/C23H35N5O9/c29-15-18(30)9-24-20(31)4-2-16-1-3-17-10-27(13-22(34)35)7-5-26(12-21(32)33)6-8-28(14-23(36)37)11-19(16)25-17/h1,3,18,29-30H,2,4-15H2,(H,24,31)(H,32,33)(H,34,35)(H,36,37)/p-3
• InChIKey: BRFSVAZMRGZFPV-UHFFFAOYSA-K
• XLogP: -6.35
• TPSA: 212.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?

The IUPAC name of 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate (CID 58085166) is 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate.

What is the SMILES notation for 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?

The canonical SMILES for 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])Cc2ccc(CCC(=O)NCC(O)CO)c(n2)CN(CC(=O)[O-])CC1.

What is the InChIKey of 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?

The InChIKey is BRFSVAZMRGZFPV-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H35N5O9/c29-15-18(30)9-24-20(31)4-2-16-1-3-17-10-27(13-22(34)35)7-5-26(12-21(32)33)6-8-28(14-23(36)37)11-19(16)25-17/h1,3,18,29-30H,2,4-15H2,(H,24,31)(H,32,33)(H,34,35)(H,36,37)/p-3.

What are the key properties of 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate?

2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate has a molecular weight of 522.54 g/mol, XLogP of -6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate is sourced from PubChem (CID 58085166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).