2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H37N5O13P2 — CID 126483408

About 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 126483408) has the molecular formula C19H37N5O13P2 and a molecular weight of 605.48 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 126483408
• Molecular Formula: C19H37N5O13P2
• Molecular Weight: 605.48 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C19H37N5O13P2/c1-2-19(38(32,33)34,39(35,36)37)20-15(25)11-21-3-5-22(12-16(26)27)7-9-24(14-18(30)31)10-8-23(6-4-21)13-17(28)29/h2-14H2,1H3,(H,20,25)(H,26,27)(H,28,29)(H,30,31)(H2,32,33,34)(H2,35,36,37)
• InChIKey: CDRJHODRRALHTJ-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 269.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 126483408) is 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is CDRJHODRRALHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O13P2/c1-2-19(38(32,33)34,39(35,36)37)20-15(25)11-21-3-5-22(12-16(26)27)7-9-24(14-18(30)31)10-8-23(6-4-21)13-17(28)29/h2-14H2,1H3,(H,20,25)(H,26,27)(H,28,29)(H,30,31)(H2,32,33,34)(H2,35,36,37).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 605.48 g/mol, XLogP of -3.00, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 126483408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).