2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H39N5O8S — CID 142509224

About 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142509224) has the molecular formula C25H39N5O8S and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 142509224
• Molecular Formula: C25H39N5O8S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(O)O)cc1
• InChI: InChI=1S/C25H39N5O8S/c1-18(39)26-20-4-2-19(3-5-20)12-21-13-29(16-24(35)36)9-8-27(14-22(31)32)6-7-28(15-23(33)34)10-11-30(21)17-25(37)38/h2-5,21,25,37-38H,6-17H2,1H3,(H,26,39)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: UUOKKVBCSNOBME-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 177.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142509224) is 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(O)O)cc1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is UUOKKVBCSNOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O8S/c1-18(39)26-20-4-2-19(3-5-20)12-21-13-29(16-24(35)36)9-8-27(14-22(31)32)6-7-28(15-23(33)34)10-11-30(21)17-25(37)38/h2-5,21,25,37-38H,6-17H2,1H3,(H,26,39)(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 569.68 g/mol, XLogP of -0.86, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 142509224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).