2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid

C23H29N5O2S — CID 89115642

IUPAC2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
SMILESCN1CCN(C)C[C@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1
InChIInChI=1S/C23H29N5O2S/c1-26-10-11-27(2)15-22(12-18-6-8-19(9-7-18)24-17-31)28(16-23(29)30)14-21-5-3-4-20(13-26)25-21/h3-9,22H,10-16H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyIKPKCGIQBNHZLL-QFIPXVFZSA-N
MW439.59 g/mol
LogP2.69
Rot. Bonds5

About 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid

2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid (PubChem CID 89115642) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
PubChem CID89115642
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
SMILESCN1CCN(C)C[C@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1
InChIInChI=1S/C23H29N5O2S/c1-26-10-11-27(2)15-22(12-18-6-8-19(9-7-18)24-17-31)28(16-23(29)30)14-21-5-3-4-20(13-26)25-21/h3-9,22H,10-16H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyIKPKCGIQBNHZLL-QFIPXVFZSA-N
XLogP2.69
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid (CID 89115642) is 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid is CN1CCN(C)C[C@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1.
What is the InChIKey of 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The InChIKey is IKPKCGIQBNHZLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-26-10-11-27(2)15-22(12-18-6-8-19(9-7-18)24-17-31)28(16-23(29)30)14-21-5-3-4-20(13-26)25-21/h3-9,22H,10-16H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid has a molecular weight of 439.59 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(4-isothiocyanatophenyl)methyl]-6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid is sourced from PubChem (CID 89115642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).