2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

C26H33N5O6S — CID 123707308

IUPAC2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C26H33N5O6S/c1-18(38)27-20-7-5-19(6-8-20)11-23-14-30(16-25(34)35)10-9-29(15-24(32)33)12-21-3-2-4-22(28-21)13-31(23)17-26(36)37/h2-8,23H,9-17H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)
InChIKeyGNJDSMOFJVRHHV-UHFFFAOYSA-N
MW543.65 g/mol
LogP1.63
Rot. Bonds9

About 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 123707308) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
PubChem CID123707308
Molecular FormulaC26H33N5O6S
Molecular Weight543.65 g/mol
Exact Mass543.22
IUPAC Name2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESCC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1
InChIInChI=1S/C26H33N5O6S/c1-18(38)27-20-7-5-19(6-8-20)11-23-14-30(16-25(34)35)10-9-29(15-24(32)33)12-21-3-2-4-22(28-21)13-31(23)17-26(36)37/h2-8,23H,9-17H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)
InChIKeyGNJDSMOFJVRHHV-UHFFFAOYSA-N
XLogP1.63
TPSA146.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 123707308) is 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is CC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The InChIKey is GNJDSMOFJVRHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-18(38)27-20-7-5-19(6-8-20)11-23-14-30(16-25(34)35)10-9-29(15-24(32)33)12-21-3-2-4-22(28-21)13-31(23)17-26(36)37/h2-8,23H,9-17H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 543.65 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-4-[[4-(ethanethioylamino)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 123707308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).