2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C25H35N5O8S — CID 176706887

IUPAC2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESN#CSc1ccc(CCC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C25H35N5O8S/c26-18-39-21-5-2-19(3-6-21)1-4-20(30(16-24(35)36)17-25(37)38)13-27-7-9-28(14-22(31)32)11-12-29(10-8-27)15-23(33)34/h2-3,5-6,20H,1,4,7-17H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMQVFGLDOIIIWIS-UHFFFAOYSA-N
MW565.65 g/mol
LogP0.12
Rot. Bonds15

About 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 176706887) has the molecular formula C25H35N5O8S and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID176706887
Molecular FormulaC25H35N5O8S
Molecular Weight565.65 g/mol
Exact Mass565.22
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESN#CSc1ccc(CCC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C25H35N5O8S/c26-18-39-21-5-2-19(3-6-21)1-4-20(30(16-24(35)36)17-25(37)38)13-27-7-9-28(14-22(31)32)11-12-29(10-8-27)15-23(33)34/h2-3,5-6,20H,1,4,7-17H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMQVFGLDOIIIWIS-UHFFFAOYSA-N
XLogP0.12
TPSA185.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 176706887) is 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is N#CSc1ccc(CCC(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is MQVFGLDOIIIWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O8S/c26-18-39-21-5-2-19(3-6-21)1-4-20(30(16-24(35)36)17-25(37)38)13-27-7-9-28(14-22(31)32)11-12-29(10-8-27)15-23(33)34/h2-3,5-6,20H,1,4,7-17H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 565.65 g/mol, XLogP of 0.12, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 176706887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).