2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid

C25H47N5O15S — CID 58606922

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 58606922) has the molecular formula C25H47N5O15S and a molecular weight of 689.74 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 58606922
• Molecular Formula: C25H47N5O15S
• Molecular Weight: 689.74 g/mol
• Exact Mass: 689.28
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCOCCOCCCNC(=O)[C@@H](CS(O)(O)O)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C25H47N5O15S/c1-2-9-44-11-12-45-10-3-4-26-25(40)19(18-46(41,42)43)27-20(31)13-29(15-22(34)35)7-5-28(14-21(32)33)6-8-30(16-23(36)37)17-24(38)39/h19,41-43H,2-18H2,1H3,(H,26,40)(H,27,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t19-/m1/s1
• InChIKey: DFQNRMCYWPLATR-LJQANCHMSA-N
• XLogP: -2.11
• TPSA: 296.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.74
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	9
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-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid (CID 58606922) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-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-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid is CCCOCCOCCCNC(=O)[C@@H](CS(O)(O)O)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-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is DFQNRMCYWPLATR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H47N5O15S/c1-2-9-44-11-12-45-10-3-4-26-25(40)19(18-46(41,42)43)27-20(31)13-29(15-22(34)35)7-5-28(14-21(32)33)6-8-30(16-23(36)37)17-24(38)39/h19,41-43H,2-18H2,1H3,(H,26,40)(H,27,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t19-/m1/s1.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 689.74 g/mol, XLogP of -2.11, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58606922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).