2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid

C28H40N6O11S — CID 91467298

About 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid

2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid (PubChem CID 91467298) has the molecular formula C28H40N6O11S and a molecular weight of 668.73 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid
• PubChem CID: 91467298
• Molecular Formula: C28H40N6O11S
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.25
• IUPAC Name: 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid
• SMILES: COC(=O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCSc2cc(O)n(CCN3C(=O)C=CC3=O)c2O)C(=O)O)CC1
• InChI: InChI=1S/C28H40N6O11S/c1-45-26(41)18-31-8-7-30(17-25(39)40)9-11-32(12-10-31)19(28(43)44)2-3-21(35)29-6-15-46-20-16-24(38)34(27(20)42)14-13-33-22(36)4-5-23(33)37/h4-5,16,19,38,42H,2-3,6-15,17-18H2,1H3,(H,29,35)(H,39,40)(H,43,44)
• InChIKey: ZODMDASZJVJVOG-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 222.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid (CID 91467298) is 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid is COC(=O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)NCCSc2cc(O)n(CCN3C(=O)C=CC3=O)c2O)C(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid?

The InChIKey is ZODMDASZJVJVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O11S/c1-45-26(41)18-31-8-7-30(17-25(39)40)9-11-32(12-10-31)19(28(43)44)2-3-21(35)29-6-15-46-20-16-24(38)34(27(20)42)14-13-33-22(36)4-5-23(33)37/h4-5,16,19,38,42H,2-3,6-15,17-18H2,1H3,(H,29,35)(H,39,40)(H,43,44).

What are the key properties of 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid?

2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid has a molecular weight of 668.73 g/mol, XLogP of -1.56, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]-5-[2-[1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,5-dihydroxypyrrol-3-yl]sulfanylethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 91467298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).