2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid

C32H41N5O11 — CID 146631795

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 146631795) has the molecular formula C32H41N5O11 and a molecular weight of 671.70 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 146631795
• Molecular Formula: C32H41N5O11
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.28
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
• SMILES: O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C32H41N5O11/c38-22-25(15-23-7-3-1-4-8-23)33-32(48)26(16-24-9-5-2-6-10-24)34-27(39)17-36(19-29(42)43)13-11-35(18-28(40)41)12-14-37(20-30(44)45)21-31(46)47/h1-10,22,25-26H,11-21H2,(H,33,48)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: IWNXOQKAIICBDN-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 234.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid (CID 146631795) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid is O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is IWNXOQKAIICBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O11/c38-22-25(15-23-7-3-1-4-8-23)33-32(48)26(16-24-9-5-2-6-10-24)34-27(39)17-36(19-29(42)43)13-11-35(18-28(40)41)12-14-37(20-30(44)45)21-31(46)47/h1-10,22,25-26H,11-21H2,(H,33,48)(H,34,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 671.70 g/mol, XLogP of -1.12, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146631795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).