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

C25H35N5O8S — CID 172549187

IUPAC2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(CCc2ccc(N=C=S)cc2)N(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C25H35N5O8S/c31-22(32)14-28-9-7-27(8-10-29(12-11-28)15-23(33)34)13-21(30(16-24(35)36)17-25(37)38)6-3-19-1-4-20(5-2-19)26-18-39/h1-2,4-5,21H,3,6-17H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyOLNUDGHHQQQFSK-UHFFFAOYSA-N
MW565.65 g/mol
LogP0.28
Rot. Bonds15

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

2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 172549187) 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-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID172549187
Molecular FormulaC25H35N5O8S
Molecular Weight565.65 g/mol
Exact Mass565.22
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(CCc2ccc(N=C=S)cc2)N(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C25H35N5O8S/c31-22(32)14-28-9-7-27(8-10-29(12-11-28)15-23(33)34)13-21(30(16-24(35)36)17-25(37)38)6-3-19-1-4-20(5-2-19)26-18-39/h1-2,4-5,21H,3,6-17H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyOLNUDGHHQQQFSK-UHFFFAOYSA-N
XLogP0.28
TPSA174.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[4-[2-[bis(carboxymethyl)amino]-4-(4-thiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 176706887
2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
CID 160679916
2-[11-(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 101359922
2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 90450910
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-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid
CID 164792775
4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
CID 177187686
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
2-[carboxymethyl-[2-[carboxymethyl-[2-[(4-isothiocyanatophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 18421191
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58455043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 172549187) is 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)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-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(CCc2ccc(N=C=S)cc2)N(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is OLNUDGHHQQQFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O8S/c31-22(32)14-28-9-7-27(8-10-29(12-11-28)15-23(33)34)13-21(30(16-24(35)36)17-25(37)38)6-3-19-1-4-20(5-2-19)26-18-39/h1-2,4-5,21H,3,6-17H2,(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-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]-4-(4-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 565.65 g/mol, XLogP of 0.28, 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-isothiocyanatophenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 172549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).