2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid

C28H52N10O10 — CID 21259855

About 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 21259855) has the molecular formula C28H52N10O10 and a molecular weight of 688.78 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 21259855
• Molecular Formula: C28H52N10O10
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.39
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C28H52N10O10/c29-10-4-1-7-16(32)24(43)34-15-22(40)35-17(8-2-5-11-30)25(44)37-19(13-21(33)39)27(46)36-18(9-3-6-12-31)26(45)38-20(28(47)48)14-23(41)42/h16-20H,1-15,29-32H2,(H2,33,39)(H,34,43)(H,35,40)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,47,48)
• InChIKey: LOOXJAAYHPXNEG-UHFFFAOYSA-N
• XLogP: -4.81
• TPSA: 367.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid (CID 21259855) is 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is LOOXJAAYHPXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N10O10/c29-10-4-1-7-16(32)24(43)34-15-22(40)35-17(8-2-5-11-30)25(44)37-19(13-21(33)39)27(46)36-18(9-3-6-12-31)26(45)38-20(28(47)48)14-23(41)42/h16-20H,1-15,29-32H2,(H2,33,39)(H,34,43)(H,35,40)(H,36,46)(H,37,44)(H,38,45)(H,41,42)(H,47,48).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid?

2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 688.78 g/mol, XLogP of -4.81, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 21259855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).