(3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid

C47H89N7O11 — CID 161219884

About (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid

(3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid (PubChem CID 161219884) has the molecular formula C47H89N7O11 and a molecular weight of 928.27 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid
• PubChem CID: 161219884
• Molecular Formula: C47H89N7O11
• Molecular Weight: 928.27 g/mol
• Exact Mass: 927.66
• IUPAC Name: (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid
• SMILES: CC(=O)[C@@H](N)Cc1cnc[nH]1.CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(N)=O.CNC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C21H41N3O7.C19H37NO3.C7H11N3O/c1-3-10-28-12-14-30-17-20(26)24-9-11-29-13-15-31-16-19(25)23-8-6-5-7-18(4-2)21(22)27;1-20-18(21)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(22)23;1-5(11)7(8)2-6-3-9-4-10-6/h18H,3-17H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26);2-17H2,1H3,(H,20,21)(H,22,23);3-4,7H,2,8H2,1H3,(H,9,10)/t;;7-/m..0/s1
• InChIKey: UXJFIXLPRQTBPP-FQXSYAGDSA-N
• XLogP: 5.30
• TPSA: 276.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.27
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid?

The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid (CID 161219884) is (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid.

What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid?

The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid is CC(=O)[C@@H](N)Cc1cnc[nH]1.CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCCC(CC)C(N)=O.CNC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid?

The InChIKey is UXJFIXLPRQTBPP-FQXSYAGDSA-N. The full InChI is InChI=1S/C21H41N3O7.C19H37NO3.C7H11N3O/c1-3-10-28-12-14-30-17-20(26)24-9-11-29-13-15-31-16-19(25)23-8-6-5-7-18(4-2)21(22)27;1-20-18(21)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(22)23;1-5(11)7(8)2-6-3-9-4-10-6/h18H,3-17H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26);2-17H2,1H3,(H,20,21)(H,22,23);3-4,7H,2,8H2,1H3,(H,9,10)/t;;7-/m..0/s1.

What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid?

(3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid has a molecular weight of 928.27 g/mol, XLogP of 5.30, 42 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-(1H-imidazol-5-yl)butan-2-one;(2S)-2-ethyl-6-[[2-[2-[2-[[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanamide;18-(methylamino)-18-oxooctadecanoic acid is sourced from PubChem (CID 161219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).