(2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid

C47H89FN6O15S2 — CID 171545654

About (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid (PubChem CID 171545654) has the molecular formula C47H89FN6O15S2 and a molecular weight of 1061.39 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid
• PubChem CID: 171545654
• Molecular Formula: C47H89FN6O15S2
• Molecular Weight: 1061.39 g/mol
• Exact Mass: 1060.58
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid
• SMILES: CC.CN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(N)=O)C(=O)O.CSCC(NS)C(=O)F.O=CCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C23H41N5O11.C18H34O3.C4H8FNOS2.C2H6/c1-25-18(23(34)35)3-5-20(31)26-6-8-36-10-12-38-15-21(32)27-7-9-37-11-13-39-16-22(33)28-17(14-29)2-4-19(24)30;19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-9-2-3(6-8)4(5)7;1-2/h14,17-18,25H,2-13,15-16H2,1H3,(H2,24,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35);17H,1-16H2,(H,20,21);3,6,8H,2H2,1H3;1-2H3/t17?,18-;;;/m0.../s1
• InChIKey: KPPOCQSSJDVJFI-FECJMZBGSA-N
• XLogP: 3.87
• TPSA: 317.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.39
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid (CID 171545654) is (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid is CC.CN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(N)=O)C(=O)O.CSCC(NS)C(=O)F.O=CCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid?

The InChIKey is KPPOCQSSJDVJFI-FECJMZBGSA-N. The full InChI is InChI=1S/C23H41N5O11.C18H34O3.C4H8FNOS2.C2H6/c1-25-18(23(34)35)3-5-20(31)26-6-8-36-10-12-38-15-21(32)27-7-9-37-11-13-39-16-22(33)28-17(14-29)2-4-19(24)30;19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-9-2-3(6-8)4(5)7;1-2/h14,17-18,25H,2-13,15-16H2,1H3,(H2,24,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35);17H,1-16H2,(H,20,21);3,6,8H,2H2,1H3;1-2H3/t17?,18-;;;/m0.../s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid?

(2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid has a molecular weight of 1061.39 g/mol, XLogP of 3.87, 47 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[(5-amino-1,5-dioxopentan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid;ethane;3-methylsulfanyl-2-(sulfanylamino)propanoyl fluoride;18-oxooctadecanoic acid is sourced from PubChem (CID 171545654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).