N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide

C47H98N6O6 — CID 91502767

About N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide

N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide (PubChem CID 91502767) has the molecular formula C47H98N6O6 and a molecular weight of 843.34 g/mol. Its IUPAC name is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide.

Molecular Properties

• Compound Name: N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
• PubChem CID: 91502767
• Molecular Formula: C47H98N6O6
• Molecular Weight: 843.34 g/mol
• Exact Mass: 842.75
• IUPAC Name: N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
• SMILES: C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCN)CNCCCCN
• InChI: InChI=1S/C47H98N6O6/c1-41(54)44(56)45(57)46(58)47(59)53-38-28-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24-32-43(55)52-37-27-22-20-23-31-42(39-50-35-29-25-33-48)40-51-36-30-26-34-49/h41-42,44-46,50-51,54,56-58H,2-40,48-49H2,1H3,(H,52,55)(H,53,59)/t41-,44-,45+,46-/m1/s1
• InChIKey: MKISDIGPAHDMAN-XOBVWKAHSA-N
• XLogP: 6.49
• TPSA: 215.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.34
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide?

The IUPAC name of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide (CID 91502767) is N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide.

What is the SMILES notation for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide?

The canonical SMILES for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide is C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCN)CNCCCCN.

What is the InChIKey of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide?

The InChIKey is MKISDIGPAHDMAN-XOBVWKAHSA-N. The full InChI is InChI=1S/C47H98N6O6/c1-41(54)44(56)45(57)46(58)47(59)53-38-28-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24-32-43(55)52-37-27-22-20-23-31-42(39-50-35-29-25-33-48)40-51-36-30-26-34-49/h41-42,44-46,50-51,54,56-58H,2-40,48-49H2,1H3,(H,52,55)(H,53,59)/t41-,44-,45+,46-/m1/s1.

What are the key properties of N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide?

N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide has a molecular weight of 843.34 g/mol, XLogP of 6.49, 47 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide is sourced from PubChem (CID 91502767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).