[3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate

C54H99N11O11 — CID 160866442

About [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate

[3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate (PubChem CID 160866442) has the molecular formula C54H99N11O11 and a molecular weight of 1078.45 g/mol. Its IUPAC name is [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate.

Molecular Properties

• Compound Name: [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate
• PubChem CID: 160866442
• Molecular Formula: C54H99N11O11
• Molecular Weight: 1078.45 g/mol
• Exact Mass: 1077.75
• IUPAC Name: [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate
• SMILES: CCCCCCC(NCC)C(=O)NC(CCCCN)C(=O)NC(CCCCCC)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCCC)C(=O)NC(CCOC=O)C(=O)NC(CCCCCC)C(=O)NCC(N)=O
• InChI: InChI=1S/C54H99N11O11/c1-6-11-15-19-26-39(57-10-5)50(71)62-42(30-23-24-33-55)51(72)60-41(28-21-17-13-8-3)49(70)59-37-47(68)65-34-25-31-45(65)54(75)64-43(29-22-18-14-9-4)52(73)63-44(32-35-76-38-66)53(74)61-40(27-20-16-12-7-2)48(69)58-36-46(56)67/h38-45,57H,6-37,55H2,1-5H3,(H2,56,67)(H,58,69)(H,59,70)(H,60,72)(H,61,74)(H,62,71)(H,63,73)(H,64,75)
• InChIKey: VJRGKWVYMMNEAF-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 331.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate?

The IUPAC name of [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate (CID 160866442) is [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate.

What is the SMILES notation for [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate?

The canonical SMILES for [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate is CCCCCCC(NCC)C(=O)NC(CCCCN)C(=O)NC(CCCCCC)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCCC)C(=O)NC(CCOC=O)C(=O)NC(CCCCCC)C(=O)NCC(N)=O.

What is the InChIKey of [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate?

The InChIKey is VJRGKWVYMMNEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99N11O11/c1-6-11-15-19-26-39(57-10-5)50(71)62-42(30-23-24-33-55)51(72)60-41(28-21-17-13-8-3)49(70)59-37-47(68)65-34-25-31-45(65)54(75)64-43(29-22-18-14-9-4)52(73)63-44(32-35-76-38-66)53(74)61-40(27-20-16-12-7-2)48(69)58-36-46(56)67/h38-45,57H,6-37,55H2,1-5H3,(H2,56,67)(H,58,69)(H,59,70)(H,60,72)(H,61,74)(H,62,71)(H,63,73)(H,64,75).

What are the key properties of [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate?

[3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate has a molecular weight of 1078.45 g/mol, XLogP of 2.67, 46 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[1-[2-[2-[[6-amino-2-[2-(ethylamino)octanoylamino]hexanoyl]amino]octanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]octanoylamino]-4-[[1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-4-oxobutyl] formate is sourced from PubChem (CID 160866442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).