(2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

C48H83N7O8 — CID 160529176

About (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide

(2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (PubChem CID 160529176) has the molecular formula C48H83N7O8 and a molecular weight of 886.23 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• PubChem CID: 160529176
• Molecular Formula: C48H83N7O8
• Molecular Weight: 886.23 g/mol
• Exact Mass: 885.63
• IUPAC Name: (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C)CCCCN
• InChI: InChI=1S/C48H83N7O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-45(60)53-35-46(61)52-34-41(57)32-39(31-37-23-25-40(56)26-24-37)48(63)55-42(27-28-44(51)59)43(58)33-38(21-17-19-30-50)47(62)54-36(2)20-16-18-29-49/h23-26,36,38-39,42,56H,3-22,27-35,49-50H2,1-2H3,(H2,51,59)(H,52,61)(H,53,60)(H,54,62)(H,55,63)/t36-,38-,39-,42+/m1/s1
• InChIKey: ASAUVUDRLJJVAL-VEPZTFCZSA-N
• XLogP: 5.31
• TPSA: 265.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.23
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	8
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 (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The IUPAC name of (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide (CID 160529176) is (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C)CCCCN.

What is the InChIKey of (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

The InChIKey is ASAUVUDRLJJVAL-VEPZTFCZSA-N. The full InChI is InChI=1S/C48H83N7O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-45(60)53-35-46(61)52-34-41(57)32-39(31-37-23-25-40(56)26-24-37)48(63)55-42(27-28-44(51)59)43(58)33-38(21-17-19-30-50)47(62)54-36(2)20-16-18-29-49/h23-26,36,38-39,42,56H,3-22,27-35,49-50H2,1-2H3,(H2,51,59)(H,52,61)(H,53,60)(H,54,62)(H,55,63)/t36-,38-,39-,42+/m1/s1.

What are the key properties of (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide?

(2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide has a molecular weight of 886.23 g/mol, XLogP of 5.31, 40 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide is sourced from PubChem (CID 160529176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).