2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane

C29H43N4O13-3 — CID 163645157

About 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane (PubChem CID 163645157) has the molecular formula C29H43N4O13-3 and a molecular weight of 655.68 g/mol. Its IUPAC name is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane.

Molecular Properties

• Compound Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
• PubChem CID: 163645157
• Molecular Formula: C29H43N4O13-3
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.28
• IUPAC Name: 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
• SMILES: C.CCCOCCOCC(=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/C28H42N4O13.CH4/c1-2-9-44-10-11-45-19-23(33)29-21-5-3-20(4-6-21)12-22(32(17-27(40)41)18-28(42)43)13-30(14-24(34)35)7-8-31(15-25(36)37)16-26(38)39;/h3-6,22H,2,7-19H2,1H3,(H,29,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1H4/p-3
• InChIKey: IHPSKFIMLVARKX-UHFFFAOYSA-K
• XLogP: -4.06
• TPSA: 252.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The IUPAC name of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane (CID 163645157) is 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane.

What is the SMILES notation for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The canonical SMILES for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane is C.CCCOCCOCC(=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-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

The InChIKey is IHPSKFIMLVARKX-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H42N4O13.CH4/c1-2-9-44-10-11-45-19-23(33)29-21-5-3-20(4-6-21)12-22(32(17-27(40)41)18-28(42)43)13-30(14-24(34)35)7-8-31(15-25(36)37)16-26(38)39;/h3-6,22H,2,7-19H2,1H3,(H,29,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43);1H4/p-3.

What are the key properties of 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane?

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane has a molecular weight of 655.68 g/mol, XLogP of -4.06, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[[2-(2-propoxyethoxy)acetyl]amino]phenyl]propyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane is sourced from PubChem (CID 163645157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).