2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H31N5O8 — CID 123811976

About 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123811976) has the molecular formula C19H31N5O8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 123811976
• Molecular Formula: C19H31N5O8
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.22
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)On2c(O)ccc2O)CC1
• InChI: InChI=1S/C19H31N5O8/c1-20-4-6-21(12-17(27)28)8-9-22(13-18(29)30)10-11-23(7-5-20)14-19(31)32-24-15(25)2-3-16(24)26/h2-3,25-26H,4-14H2,1H3,(H,27,28)(H,29,30)
• InChIKey: XTZMPBLGHRSOQX-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 159.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123811976) is 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)On2c(O)ccc2O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XTZMPBLGHRSOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O8/c1-20-4-6-21(12-17(27)28)8-9-22(13-18(29)30)10-11-23(7-5-20)14-19(31)32-24-15(25)2-3-16(24)26/h2-3,25-26H,4-14H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 457.48 g/mol, XLogP of -2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123811976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).