2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H39N5O5S — CID 140626200

About 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 140626200) has the molecular formula C22H39N5O5S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 140626200
• Molecular Formula: C22H39N5O5S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.27
• IUPAC Name: 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CSC1CC(=O)N(CCCC(=O)CN2CCN(C)CCN(C)CCN(CC(=O)O)CC2)C1=O
• InChI: InChI=1S/C22H39N5O5S/c1-23-7-8-24(2)10-12-26(17-21(30)31)14-13-25(11-9-23)16-18(28)5-4-6-27-20(29)15-19(33-3)22(27)32/h19H,4-17H2,1-3H3,(H,30,31)
• InChIKey: CMYUDCMTTJXEHN-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 104.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 140626200) is 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CSC1CC(=O)N(CCCC(=O)CN2CCN(C)CCN(C)CCN(CC(=O)O)CC2)C1=O.

What is the InChIKey of 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is CMYUDCMTTJXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O5S/c1-23-7-8-24(2)10-12-26(17-21(30)31)14-13-25(11-9-23)16-18(28)5-4-6-27-20(29)15-19(33-3)22(27)32/h19H,4-17H2,1-3H3,(H,30,31).

What are the key properties of 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 485.65 g/mol, XLogP of -0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dimethyl-10-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 140626200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).