2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H35N5O8S — CID 22568645

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)COCCN=C=S)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O8S/c26-17(15-33-10-1-21-16-34)11-22-2-4-23(12-18(27)28)6-8-25(14-20(31)32)9-7-24(5-3-22)13-19(29)30/h17,26H,1-15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyZTRWDFBYZAMSTB-UHFFFAOYSA-N
MW505.59 g/mol
LogP-2.06
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 22568645) has the molecular formula C20H35N5O8S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID22568645
Molecular FormulaC20H35N5O8S
Molecular Weight505.59 g/mol
Exact Mass505.22
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)COCCN=C=S)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O8S/c26-17(15-33-10-1-21-16-34)11-22-2-4-23(12-18(27)28)6-8-25(14-20(31)32)9-7-24(5-3-22)13-19(29)30/h17,26H,1-15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyZTRWDFBYZAMSTB-UHFFFAOYSA-N
XLogP-2.06
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 22568645) is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)COCCN=C=S)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZTRWDFBYZAMSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8S/c26-17(15-33-10-1-21-16-34)11-22-2-4-23(12-18(27)28)6-8-25(14-20(31)32)9-7-24(5-3-22)13-19(29)30/h17,26H,1-15H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 505.59 g/mol, XLogP of -2.06, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(2-isothiocyanatoethoxy)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 22568645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).