2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane

C31H49N5O14 — CID 163477255

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane (PubChem CID 163477255) has the molecular formula C31H49N5O14 and a molecular weight of 715.75 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
• PubChem CID: 163477255
• Molecular Formula: C31H49N5O14
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.33
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane
• SMILES: C.CCC(=O)NCCOCCOCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C30H45N5O14.CH4/c1-2-24(36)31-7-10-48-11-12-49-20-25(37)32-22-5-3-21(4-6-22)13-23(35(18-29(44)45)19-30(46)47)14-33(15-26(38)39)8-9-34(16-27(40)41)17-28(42)43;/h3-6,23H,2,7-20H2,1H3,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47);1H4
• InChIKey: CBNDGIAZJMSSCP-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 272.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane (CID 163477255) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane is C.CCC(=O)NCCOCCOCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane?

The InChIKey is CBNDGIAZJMSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O14.CH4/c1-2-24(36)31-7-10-48-11-12-49-20-25(37)32-22-5-3-21(4-6-22)13-23(35(18-29(44)45)19-30(46)47)14-33(15-26(38)39)8-9-34(16-27(40)41)17-28(42)43;/h3-6,23H,2,7-20H2,1H3,(H,31,36)(H,32,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47);1H4.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane has a molecular weight of 715.75 g/mol, XLogP of -0.94, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]phenyl]propyl]amino]acetic acid;methane is sourced from PubChem (CID 163477255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).