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

C27H42N6O11 — CID 14741041

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

2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 14741041) has the molecular formula C27H42N6O11 and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-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]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 14741041
• Molecular Formula: C27H42N6O11
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(=O)O)CC1
• InChI: InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
• InChIKey: YSFRJBOYSGQQJZ-UHFFFAOYSA-N
• XLogP: -2.48
• TPSA: 228.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]butyl]-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]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 14741041) is 2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-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]butyl]-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]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)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]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is YSFRJBOYSGQQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44).

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

2-[4,7,10-tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 626.66 g/mol, XLogP of -2.48, 16 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]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 14741041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).