2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H40N6O11 — CID 102297961

About 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 102297961) has the molecular formula C30H40N6O11 and a molecular weight of 660.68 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 102297961
• Molecular Formula: C30H40N6O11
• Molecular Weight: 660.68 g/mol
• Exact Mass: 660.28
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCN3C(=O)C=CC3=O)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C30H40N6O11/c37-24(7-8-36-25(38)5-6-26(36)39)31-22-3-1-21(2-4-22)15-23-16-34(19-29(44)45)12-11-32(17-27(40)41)9-10-33(18-28(42)43)13-14-35(23)20-30(46)47/h1-6,23H,7-20H2,(H,31,37)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: GRXRLXJBZGKTHD-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 228.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.68
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 102297961) is 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCN3C(=O)C=CC3=O)cc2)CN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is GRXRLXJBZGKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O11/c37-24(7-8-36-25(38)5-6-26(36)39)31-22-3-1-21(2-4-22)15-23-16-34(19-29(44)45)12-11-32(17-27(40)41)9-10-33(18-28(42)43)13-14-35(23)20-30(46)47/h1-6,23H,7-20H2,(H,31,37)(H,40,41)(H,42,43)(H,44,45)(H,46,47).

What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 660.68 g/mol, XLogP of -1.59, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10-tris(carboxymethyl)-6-[[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 102297961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).