2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H33N5O6S — CID 58455043

IUPAC2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(/N=C/C=S)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H33N5O6S/c29-21(30)16-26-8-6-25(15-19-1-3-20(4-2-19)24-5-14-35)7-9-27(17-22(31)32)11-13-28(12-10-26)18-23(33)34/h1-5,14H,6-13,15-18H2,(H,29,30)(H,31,32)(H,33,34)/b24-5+
InChIKeyBLNWDQOMVXPETD-ZXKDJJQISA-N
MW507.61 g/mol
LogP0.36
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58455043) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID58455043
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(/N=C/C=S)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H33N5O6S/c29-21(30)16-26-8-6-25(15-19-1-3-20(4-2-19)24-5-14-35)7-9-27(17-22(31)32)11-13-28(12-10-26)18-23(33)34/h1-5,14H,6-13,15-18H2,(H,29,30)(H,31,32)(H,33,34)/b24-5+
InChIKeyBLNWDQOMVXPETD-ZXKDJJQISA-N
XLogP0.36
TPSA137.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58455043) is 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(/N=C/C=S)cc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BLNWDQOMVXPETD-ZXKDJJQISA-N. The full InChI is InChI=1S/C23H33N5O6S/c29-21(30)16-26-8-6-25(15-19-1-3-20(4-2-19)24-5-14-35)7-9-27(17-22(31)32)11-13-28(12-10-26)18-23(33)34/h1-5,14H,6-13,15-18H2,(H,29,30)(H,31,32)(H,33,34)/b24-5+.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 507.61 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[[4-(2-sulfanylideneethylideneamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).