2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid

C27H34N4O11 — CID 15639916

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid (PubChem CID 15639916) has the molecular formula C27H34N4O11 and a molecular weight of 590.59 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 15639916
• Molecular Formula: C27H34N4O11
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)CC(Cc1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C27H34N4O11/c32-21(4-2-1-3-11-31-22(33)9-10-23(31)34)28-19-7-5-18(6-8-19)12-20(30(16-26(39)40)17-27(41)42)13-29(14-24(35)36)15-25(37)38/h5-10,20H,1-4,11-17H2,(H,28,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: YKVXWWYFEUPZKJ-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 222.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid (CID 15639916) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC(Cc1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is YKVXWWYFEUPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O11/c32-21(4-2-1-3-11-31-22(33)9-10-23(31)34)28-19-7-5-18(6-8-19)12-20(30(16-26(39)40)17-27(41)42)13-29(14-24(35)36)15-25(37)38/h5-10,20H,1-4,11-17H2,(H,28,32)(H,35,36)(H,37,38)(H,39,40)(H,41,42).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 590.59 g/mol, XLogP of -0.04, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]propyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 15639916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).