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

C41H59N9O11 — CID 135224680

IUPAC5-[[(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
SMILESCCCC[C@H](N)CNCC[C@H](NCCNC(=O)CNC(C)=O)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C41H59N9O11/c1-3-4-10-27(42)23-43-18-15-30(44-20-21-45-34(53)24-47-25(2)51)38(57)49-31(37(56)46-19-16-32(41(60)61)48-33(52)13-7-14-35(54)55)17-22-50-39(58)28-11-5-8-26-9-6-12-29(36(26)28)40(50)59/h5-6,8-9,11-12,27,30-32,43-44H,3-4,7,10,13-24,42H2,1-2H3,(H,45,53)(H,46,56)(H,47,51)(H,48,52)(H,49,57)(H,54,55)(H,60,61)/t27-,30-,31+,32+/m0/s1
InChIKeyJNOGZXYGNLGGMF-GDWLNVSCSA-N
MW853.97 g/mol
LogP-0.65
Rot. Bonds29

About 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

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 (PubChem CID 135224680) has the molecular formula C41H59N9O11 and a molecular weight of 853.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID135224680
Molecular FormulaC41H59N9O11
Molecular Weight853.97 g/mol
Exact Mass853.43
IUPAC Name5-[[(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
SMILESCCCC[C@H](N)CNCC[C@H](NCCNC(=O)CNC(C)=O)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)NCC[C@@H](NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C41H59N9O11/c1-3-4-10-27(42)23-43-18-15-30(44-20-21-45-34(53)24-47-25(2)51)38(57)49-31(37(56)46-19-16-32(41(60)61)48-33(52)13-7-14-35(54)55)17-22-50-39(58)28-11-5-8-26-9-6-12-29(36(26)28)40(50)59/h5-6,8-9,11-12,27,30-32,43-44H,3-4,7,10,13-24,42H2,1-2H3,(H,45,53)(H,46,56)(H,47,51)(H,48,52)(H,49,57)(H,54,55)(H,60,61)/t27-,30-,31+,32+/m0/s1
InChIKeyJNOGZXYGNLGGMF-GDWLNVSCSA-N
XLogP-0.65
TPSA307.56 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.97
LogP ≤ 5-0.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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-[[(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 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-[[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-[[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,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
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
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
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@H](N)CNCC[C@H](NCCNC(=O)CNC(C)=O)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(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-[[(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?
The InChIKey is JNOGZXYGNLGGMF-GDWLNVSCSA-N. The full InChI is InChI=1S/C41H59N9O11/c1-3-4-10-27(42)23-43-18-15-30(44-20-21-45-34(53)24-47-25(2)51)38(57)49-31(37(56)46-19-16-32(41(60)61)48-33(52)13-7-14-35(54)55)17-22-50-39(58)28-11-5-8-26-9-6-12-29(36(26)28)40(50)59/h5-6,8-9,11-12,27,30-32,43-44H,3-4,7,10,13-24,42H2,1-2H3,(H,45,53)(H,46,56)(H,47,51)(H,48,52)(H,49,57)(H,54,55)(H,60,61)/t27-,30-,31+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 853.97 g/mol, XLogP of -0.65, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135224680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).