5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane

C44H68N8O10 — CID 144887177

IUPAC5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
SMILESCC.CCCCCCCCCC(=O)NCCNCC(N)C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C42H62N8O10.C2H6/c1-4-5-6-7-8-9-10-15-34(51)45-24-23-44-26-30(43)38(55)48-31(39(56)46-22-20-32(42(59)60)47-35(52)16-12-17-36(53)54)21-25-50-40(57)28-14-11-13-27-33(49(2)3)19-18-29(37(27)28)41(50)58;1-2/h11,13-14,18-19,30-32,44H,4-10,12,15-17,20-26,43H2,1-3H3,(H,45,51)(H,46,56)(H,47,52)(H,48,55)(H,53,54)(H,59,60);1-2H3/t30?,31-,32-;/m1./s1
InChIKeyNVDJNSYHBJWRNF-VWBFEWRVSA-N
MW869.07 g/mol
LogP2.91
Rot. Bonds29

About 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane

5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane (PubChem CID 144887177) has the molecular formula C44H68N8O10 and a molecular weight of 869.07 g/mol. Its IUPAC name is 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
PubChem CID144887177
Molecular FormulaC44H68N8O10
Molecular Weight869.07 g/mol
Exact Mass868.51
IUPAC Name5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
SMILESCC.CCCCCCCCCC(=O)NCCNCC(N)C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C42H62N8O10.C2H6/c1-4-5-6-7-8-9-10-15-34(51)45-24-23-44-26-30(43)38(55)48-31(39(56)46-22-20-32(42(59)60)47-35(52)16-12-17-36(53)54)21-25-50-40(57)28-14-11-13-27-33(49(2)3)19-18-29(37(27)28)41(50)58;1-2/h11,13-14,18-19,30-32,44H,4-10,12,15-17,20-26,43H2,1-3H3,(H,45,51)(H,46,56)(H,47,52)(H,48,55)(H,53,54)(H,59,60);1-2H3/t30?,31-,32-;/m1./s1
InChIKeyNVDJNSYHBJWRNF-VWBFEWRVSA-N
XLogP2.91
TPSA269.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 52.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane with MolForge

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Related Compounds

5-[[(1R)-3-[[2-[[(2S)-2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane
CID 144887157
5-[[(1R)-3-[[(2R)-2-[[(2S)-2-[2-[(2-acetamidoacetyl)amino]ethylamino]-4-[[(2S)-2-aminohexyl]amino]butanoyl]amino]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 135224680
5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid
CID 123651584
(2R)-4-[[2-[[(2S)-2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-2-(5-oxopentanoylamino)butanoic acid;3-methyl-1H-indole
CID 144887121
acetylene;5-[[(1R)-3-[[2-[[(2S)-2-amino-3-[2-(12-oxododecanoylamino)ethylamino]propanoyl]amino]acetyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane;methanol;N-methylmethanamine
CID 144887148
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane?
The IUPAC name of 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane (CID 144887177) is 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane.
What is the SMILES notation for 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane?
The canonical SMILES for 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane is CC.CCCCCCCCCC(=O)NCCNCC(N)C(=O)N[C@H](CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane?
The InChIKey is NVDJNSYHBJWRNF-VWBFEWRVSA-N. The full InChI is InChI=1S/C42H62N8O10.C2H6/c1-4-5-6-7-8-9-10-15-34(51)45-24-23-44-26-30(43)38(55)48-31(39(56)46-22-20-32(42(59)60)47-35(52)16-12-17-36(53)54)21-25-50-40(57)28-14-11-13-27-33(49(2)3)19-18-29(37(27)28)41(50)58;1-2/h11,13-14,18-19,30-32,44H,4-10,12,15-17,20-26,43H2,1-3H3,(H,45,51)(H,46,56)(H,47,52)(H,48,55)(H,53,54)(H,59,60);1-2H3/t30?,31-,32-;/m1./s1.
What are the key properties of 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane?
5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane has a molecular weight of 869.07 g/mol, XLogP of 2.91, 29 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-3-[[(2R)-2-[[2-amino-3-[2-(decanoylamino)ethylamino]propanoyl]amino]-4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanoyl]amino]-1-carboxypropyl]amino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 144887177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).