2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid

C34H44N6O4S2 — CID 11657593

IUPAC2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid
SMILESO=C(O)C(CCc1ccc(N=C=S)cc1)N1CCCN2CCN(CCCN(C(CCc3ccc(N=C=S)cc3)C(=O)O)CC2)CC1
InChIInChI=1S/C34H44N6O4S2/c41-33(42)31(13-7-27-3-9-29(10-4-27)35-25-45)39-17-1-15-37-19-20-38(22-23-39)16-2-18-40(24-21-37)32(34(43)44)14-8-28-5-11-30(12-6-28)36-26-46/h3-6,9-12,31-32H,1-2,7-8,13-24H2,(H,41,42)(H,43,44)
InChIKeyINFSDLQQZORRAG-UHFFFAOYSA-N
MW664.90 g/mol
LogP4.64
Rot. Bonds12

About 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid

2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid (PubChem CID 11657593) has the molecular formula C34H44N6O4S2 and a molecular weight of 664.90 g/mol. Its IUPAC name is 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid.

Molecular Properties

Compound Name2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid
PubChem CID11657593
Molecular FormulaC34H44N6O4S2
Molecular Weight664.90 g/mol
Exact Mass664.29
IUPAC Name2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid
SMILESO=C(O)C(CCc1ccc(N=C=S)cc1)N1CCCN2CCN(CCCN(C(CCc3ccc(N=C=S)cc3)C(=O)O)CC2)CC1
InChIInChI=1S/C34H44N6O4S2/c41-33(42)31(13-7-27-3-9-29(10-4-27)35-25-45)39-17-1-15-37-19-20-38(22-23-39)16-2-18-40(24-21-37)32(34(43)44)14-8-28-5-11-30(12-6-28)36-26-46/h3-6,9-12,31-32H,1-2,7-8,13-24H2,(H,41,42)(H,43,44)
InChIKeyINFSDLQQZORRAG-UHFFFAOYSA-N
XLogP4.64
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid with MolForge

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Related Compounds

4-(4-methylphenyl)-2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)butanoic acid
CID 158075487
4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
CID 66829151
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 172549187
4-(4-bromophenyl)-2-morpholin-4-ylbutanoic acid
CID 84608477
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172
4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 18913801
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100553874
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052

Frequently Asked Questions

What is the IUPAC name of 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid?
The IUPAC name of 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) is 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid.
What is the SMILES notation for 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid?
The canonical SMILES for 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid is O=C(O)C(CCc1ccc(N=C=S)cc1)N1CCCN2CCN(CCCN(C(CCc3ccc(N=C=S)cc3)C(=O)O)CC2)CC1.
What is the InChIKey of 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid?
The InChIKey is INFSDLQQZORRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4S2/c41-33(42)31(13-7-27-3-9-29(10-4-27)35-25-45)39-17-1-15-37-19-20-38(22-23-39)16-2-18-40(24-21-37)32(34(43)44)14-8-28-5-11-30(12-6-28)36-26-46/h3-6,9-12,31-32H,1-2,7-8,13-24H2,(H,41,42)(H,43,44).
What are the key properties of 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid?
2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid has a molecular weight of 664.90 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[1-carboxy-3-(4-isothiocyanatophenyl)propyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-4-(4-isothiocyanatophenyl)butanoic acid is sourced from PubChem (CID 11657593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).