acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C40H72N6O10 — CID 163285846

About acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 163285846) has the molecular formula C40H72N6O10 and a molecular weight of 797.05 g/mol. Its IUPAC name is acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 163285846
• Molecular Formula: C40H72N6O10
• Molecular Weight: 797.05 g/mol
• Exact Mass: 796.53
• IUPAC Name: acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C38H68N6O8.C2H4O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48;1-2(3)4/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48);1H3,(H,3,4)/t28-,29-,33-,34-;/m0./s1
• InChIKey: SIISFKOUPBJFOQ-GYMHTHMWSA-N
• XLogP: 3.65
• TPSA: 240.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.05
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 163285846) is acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C.

What is the InChIKey of acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is SIISFKOUPBJFOQ-GYMHTHMWSA-N. The full InChI is InChI=1S/C38H68N6O8.C2H4O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(45)42-33(26(2)3)36(50)39-24-31(46)43-34(27(4)5)37(51)41-28(6)38(52)44-23-20-21-29(44)35(49)40-25-32(47)48;1-2(3)4/h26-29,33-34H,7-25H2,1-6H3,(H,39,50)(H,40,49)(H,41,51)(H,42,45)(H,43,46)(H,47,48);1H3,(H,3,4)/t28-,29-,33-,34-;/m0./s1.

What are the key properties of acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 797.05 g/mol, XLogP of 3.65, 27 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 163285846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).