acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

C42H83N7O15S — CID 10170193

About acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 10170193) has the molecular formula C42H83N7O15S and a molecular weight of 958.23 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 10170193
• Molecular Formula: C42H83N7O15S
• Molecular Weight: 958.23 g/mol
• Exact Mass: 957.57
• IUPAC Name: acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(=O)O.CC(=O)O.CCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C38H75N7O11S.2C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-57(55,56)45-30(21-17-18-23-39)35(50)43-33(28(3)48)37(52)44-32(27(2)47)36(51)41-29(22-20-24-40)34(49)42-31(26-46)38(53)54;2*1-2(3)4/h27-33,45-48H,4-26,39-40H2,1-3H3,(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,53,54);2*1H3,(H,3,4)/t27-,28-,29+,30+,31+,32+,33+;;/m1../s1
• InChIKey: ZRQCCMLKWQZTET-GZOZNDHHSA-N
• XLogP: 0.58
• TPSA: 387.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.23
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid (CID 10170193) is acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is CC(=O)O.CC(=O)O.CCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is ZRQCCMLKWQZTET-GZOZNDHHSA-N. The full InChI is InChI=1S/C38H75N7O11S.2C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-57(55,56)45-30(21-17-18-23-39)35(50)43-33(28(3)48)37(52)44-32(27(2)47)36(51)41-29(22-20-24-40)34(49)42-31(26-46)38(53)54;2*1-2(3)4/h27-33,45-48H,4-26,39-40H2,1-3H3,(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,53,54);2*1H3,(H,3,4)/t27-,28-,29+,30+,31+,32+,33+;;/m1../s1.

What are the key properties of acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid?

acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 958.23 g/mol, XLogP of 0.58, 36 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 10170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).