2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

C24H35N5O4S — CID 101359922

IUPAC2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESO=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(N=C=S)cc1)CN(CC(=O)O)CC2
InChIInChI=1S/C24H35N5O4S/c30-23(31)17-27-7-1-6-26-8-10-28(12-11-27)15-21(16-29(13-9-26)18-24(32)33)14-20-2-4-22(5-3-20)25-19-34/h2-5,21H,1,6-18H2,(H,30,31)(H,32,33)
InChIKeyUBTGQSONXHSDOD-UHFFFAOYSA-N
MW489.64 g/mol
LogP1.37
Rot. Bonds7

About 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid

2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (PubChem CID 101359922) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
PubChem CID101359922
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Name2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
SMILESO=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(N=C=S)cc1)CN(CC(=O)O)CC2
InChIInChI=1S/C24H35N5O4S/c30-23(31)17-27-7-1-6-26-8-10-28(12-11-27)15-21(16-29(13-9-26)18-24(32)33)14-20-2-4-22(5-3-20)25-19-34/h2-5,21H,1,6-18H2,(H,30,31)(H,32,33)
InChIKeyUBTGQSONXHSDOD-UHFFFAOYSA-N
XLogP1.37
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid
CID 164792775
2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 90450910
2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride
CID 171364398
CID 171639897
CID 171639897
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 172549187
2-[11-(formyloxymethyl)-16-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.3]heptadecan-4-yl]acetic acid
CID 88869664
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655
2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid
CID 11657593
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
CID 89115611

Frequently Asked Questions

What is the IUPAC name of 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The IUPAC name of 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid (CID 101359922) is 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid.
What is the SMILES notation for 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The canonical SMILES for 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is O=C(O)CN1CCCN2CCN(CC1)CC(Cc1ccc(N=C=S)cc1)CN(CC(=O)O)CC2.
What is the InChIKey of 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
The InChIKey is UBTGQSONXHSDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S/c30-23(31)17-27-7-1-6-26-8-10-28(12-11-27)15-21(16-29(13-9-26)18-24(32)33)14-20-2-4-22(5-3-20)25-19-34/h2-5,21H,1,6-18H2,(H,30,31)(H,32,33).
What are the key properties of 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid?
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid has a molecular weight of 489.64 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid is sourced from PubChem (CID 101359922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).