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

C43H68N8O9 — CID 144887157

IUPAC5-[[(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
SMILESCC.CCCCCCCC[C@H](N)CNCC[C@H](N)C(=O)NC(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/C41H62N8O9.C2H6/c1-4-5-6-7-8-9-12-26(42)25-44-22-19-30(43)37(53)47-31(38(54)45-23-20-32(41(57)58)46-34(50)15-11-16-35(51)52)21-24-49-39(55)28-14-10-13-27-33(48(2)3)18-17-29(36(27)28)40(49)56;1-2/h10,13-14,17-18,26,30-32,44H,4-9,11-12,15-16,19-25,42-43H2,1-3H3,(H,45,54)(H,46,50)(H,47,53)(H,51,52)(H,57,58);1-2H3/t26-,30-,31?,32+;/m0./s1
InChIKeyGKZHZHVWZGKTLL-BHRMXGSPSA-N
MW841.06 g/mol
LogP3.12
Rot. Bonds28

About 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

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 (PubChem CID 144887157) has the molecular formula C43H68N8O9 and a molecular weight of 841.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID144887157
Molecular FormulaC43H68N8O9
Molecular Weight841.06 g/mol
Exact Mass840.51
IUPAC Name5-[[(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
SMILESCC.CCCCCCCC[C@H](N)CNCC[C@H](N)C(=O)NC(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/C41H62N8O9.C2H6/c1-4-5-6-7-8-9-12-26(42)25-44-22-19-30(43)37(53)47-31(38(54)45-23-20-32(41(57)58)46-34(50)15-11-16-35(51)52)21-24-49-39(55)28-14-10-13-27-33(48(2)3)18-17-29(36(27)28)40(49)56;1-2/h10,13-14,17-18,26,30-32,44H,4-9,11-12,15-16,19-25,42-43H2,1-3H3,(H,45,54)(H,46,50)(H,47,53)(H,51,52)(H,57,58);1-2H3/t26-,30-,31?,32+;/m0./s1
InChIKeyGKZHZHVWZGKTLL-BHRMXGSPSA-N
XLogP3.12
TPSA266.59 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 53.12
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-[[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 with MolForge

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Related Compounds

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
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
5-[[(2R)-4-[[2-[[2-amino-4-[[(2S)-2-aminodecyl]amino]butanoyl]amino]acetyl]amino]-1-hydroxybutan-2-yl]amino]-5-oxopentanoic acid
CID 144887132
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2R,8R)-8-[[(2S)-2-amino-5-[(3-amino-3-iminopropyl)amino]pentanoyl]amino]-2-(3-carboxypropanoylamino)-10-(1,3-dioxobenzo[de]isoquinolin-2-yl)-7-oxodecanoic acid
CID 162278130
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCCCCCCC[C@H](N)CNCC[C@H](N)C(=O)NC(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-[[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?
The InChIKey is GKZHZHVWZGKTLL-BHRMXGSPSA-N. The full InChI is InChI=1S/C41H62N8O9.C2H6/c1-4-5-6-7-8-9-12-26(42)25-44-22-19-30(43)37(53)47-31(38(54)45-23-20-32(41(57)58)46-34(50)15-11-16-35(51)52)21-24-49-39(55)28-14-10-13-27-33(48(2)3)18-17-29(36(27)28)40(49)56;1-2/h10,13-14,17-18,26,30-32,44H,4-9,11-12,15-16,19-25,42-43H2,1-3H3,(H,45,54)(H,46,50)(H,47,53)(H,51,52)(H,57,58);1-2H3/t26-,30-,31?,32+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 841.06 g/mol, XLogP of 3.12, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144887157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).