2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C53H94N16O24 — CID 59400894

About 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 59400894) has the molecular formula C53H94N16O24 and a molecular weight of 1339.42 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 59400894
• Molecular Formula: C53H94N16O24
• Molecular Weight: 1339.42 g/mol
• Exact Mass: 1338.66
• IUPAC Name: 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC(NC(=O)C(CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(CC1NCNN1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCC)C(=O)NC
• InChI: InChI=1S/C53H94N16O24/c1-4-6-7-34(49(82)55-3)64-52(85)37(23-59-42(73)25-69(26-47(78)79)27-48(80)81)67-51(84)36(22-40-61-33-62-68-40)66-50(83)35(8-9-39(54)71)65-53(86)38(28-70)63-41(72)24-60-46(77)32-93-21-18-90-15-12-58-45(76)31-92-20-17-89-14-11-57-44(75)30-91-19-16-88-13-10-56-43(74)29-87-5-2/h34-38,40,61-62,68,70H,4-33H2,1-3H3,(H2,54,71)(H,55,82)(H,56,74)(H,57,75)(H,58,76)(H,59,73)(H,60,77)(H,63,72)(H,64,85)(H,65,86)(H,66,83)(H,67,84)(H,78,79)(H,80,81)
• InChIKey: MGLOGMMBFFYYMA-UHFFFAOYSA-N
• XLogP: -10.84
• TPSA: 561.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.42
LogP ≤ 5	-10.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

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-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 59400894) is 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is CCCCC(NC(=O)C(CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)C(CC1NCNN1)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCC)C(=O)NC.

What is the InChIKey of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is MGLOGMMBFFYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N16O24/c1-4-6-7-34(49(82)55-3)64-52(85)37(23-59-42(73)25-69(26-47(78)79)27-48(80)81)67-51(84)36(22-40-61-33-62-68-40)66-50(83)35(8-9-39(54)71)65-53(86)38(28-70)63-41(72)24-60-46(77)32-93-21-18-90-15-12-58-45(76)31-92-20-17-89-14-11-57-44(75)30-91-19-16-88-13-10-56-43(74)29-87-5-2/h34-38,40,61-62,68,70H,4-33H2,1-3H3,(H2,54,71)(H,55,82)(H,56,74)(H,57,75)(H,58,76)(H,59,73)(H,60,77)(H,63,72)(H,64,85)(H,65,86)(H,66,83)(H,67,84)(H,78,79)(H,80,81).

What are the key properties of 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1339.42 g/mol, XLogP of -10.84, 56 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1,2,4-triazolidin-3-yl)propanoyl]amino]-3-[[1-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 59400894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).