acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C44H81N9O13 — CID 171320101

About acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 171320101) has the molecular formula C44H81N9O13 and a molecular weight of 944.18 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 171320101
• Molecular Formula: C44H81N9O13
• Molecular Weight: 944.18 g/mol
• Exact Mass: 943.60
• IUPAC Name: acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)O.CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C42H77N9O11.C2H4O2/c1-14-23(10)30(43)37(56)51-34(25(12)16-3)41(60)47-28(19-52)36(55)45-26(13)35(54)49-32(22(8)9)39(58)50-31(21(6)7)38(57)44-18-29(53)48-33(24(11)15-2)40(59)46-27(42(61)62)17-20(4)5;1-2(3)4/h20-28,30-34,52H,14-19,43H2,1-13H3,(H,44,57)(H,45,55)(H,46,59)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,51,56)(H,61,62);1H3,(H,3,4)/t23-,24-,25-,26-,27-,28-,30-,31+,32-,33-,34-;/m0./s1
• InChIKey: YNJMPIVECXLDPC-CAGFXXRSSA-N
• XLogP: -0.49
• TPSA: 353.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.18
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 171320101) is acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC(=O)O.CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC.

What is the InChIKey of acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YNJMPIVECXLDPC-CAGFXXRSSA-N. The full InChI is InChI=1S/C42H77N9O11.C2H4O2/c1-14-23(10)30(43)37(56)51-34(25(12)16-3)41(60)47-28(19-52)36(55)45-26(13)35(54)49-32(22(8)9)39(58)50-31(21(6)7)38(57)44-18-29(53)48-33(24(11)15-2)40(59)46-27(42(61)62)17-20(4)5;1-2(3)4/h20-28,30-34,52H,14-19,43H2,1-13H3,(H,44,57)(H,45,55)(H,46,59)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,51,56)(H,61,62);1H3,(H,3,4)/t23-,24-,25-,26-,27-,28-,30-,31+,32-,33-,34-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 944.18 g/mol, XLogP of -0.49, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 171320101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).