acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

C28H51N9O7 — CID 146155989

About acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide

acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (PubChem CID 146155989) has the molecular formula C28H51N9O7 and a molecular weight of 625.77 g/mol. Its IUPAC name is acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
• PubChem CID: 146155989
• Molecular Formula: C28H51N9O7
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.39
• IUPAC Name: acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
• SMILES: CC(=O)O.CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C26H47N9O5.C2H4O2/c1-2-3-4-11-22(36)33-20(10-6-8-13-28)25(39)31-16-23(37)34-21(14-18-15-30-17-32-18)26(40)35-19(24(29)38)9-5-7-12-27;1-2(3)4/h15,17,19-21H,2-14,16,27-28H2,1H3,(H2,29,38)(H,30,32)(H,31,39)(H,33,36)(H,34,37)(H,35,40);1H3,(H,3,4)/t19-,20-,21-;/m0./s1
• InChIKey: UAAVFMYNDSZDNL-OCIDDWSYSA-N
• XLogP: -1.06
• TPSA: 277.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The IUPAC name of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide (CID 146155989) is acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide.

What is the SMILES notation for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The canonical SMILES for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is CC(=O)O.CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

The InChIKey is UAAVFMYNDSZDNL-OCIDDWSYSA-N. The full InChI is InChI=1S/C26H47N9O5.C2H4O2/c1-2-3-4-11-22(36)33-20(10-6-8-13-28)25(39)31-16-23(37)34-21(14-18-15-30-17-32-18)26(40)35-19(24(29)38)9-5-7-12-27;1-2(3)4/h15,17,19-21H,2-14,16,27-28H2,1H3,(H2,29,38)(H,30,32)(H,31,39)(H,33,36)(H,34,37)(H,35,40);1H3,(H,3,4)/t19-,20-,21-;/m0./s1.

What are the key properties of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide?

acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide has a molecular weight of 625.77 g/mol, XLogP of -1.06, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide is sourced from PubChem (CID 146155989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).