(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

C34H45N7O9 — CID 162278130

IUPAC(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
SMILES[H]/N=C(\N)CCNCCC[C@H](N)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C34H45N7O9/c35-23(10-5-17-38-18-15-27(36)37)31(46)40-24(26(42)12-2-1-11-25(34(49)50)39-28(43)13-14-29(44)45)16-19-41-32(47)21-8-3-6-20-7-4-9-22(30(20)21)33(41)48/h3-4,6-9,23-25,38H,1-2,5,10-19,35H2,(H3,36,37)(H,39,43)(H,40,46)(H,44,45)(H,49,50)/t23-,24+,25+/m0/s1
InChIKeyHVCLGNBEUZBTRV-ISJGIBHGSA-N
MW695.77 g/mol
LogP0.90
Rot. Bonds23

About (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

(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 (PubChem CID 162278130) has the molecular formula C34H45N7O9 and a molecular weight of 695.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162278130
Molecular FormulaC34H45N7O9
Molecular Weight695.77 g/mol
Exact Mass695.33
IUPAC Name(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
SMILES[H]/N=C(\N)CCNCCC[C@H](N)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C34H45N7O9/c35-23(10-5-17-38-18-15-27(36)37)31(46)40-24(26(42)12-2-1-11-25(34(49)50)39-28(43)13-14-29(44)45)16-19-41-32(47)21-8-3-6-20-7-4-9-22(30(20)21)33(41)48/h3-4,6-9,23-25,38H,1-2,5,10-19,35H2,(H3,36,37)(H,39,43)(H,40,46)(H,44,45)(H,49,50)/t23-,24+,25+/m0/s1
InChIKeyHVCLGNBEUZBTRV-ISJGIBHGSA-N
XLogP0.90
TPSA275.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 50.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-[[(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
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
(2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide
CID 102161040
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
5-(1,3-dioxoisoindol-2-yl)pentanimidamide;hydrochloride
CID 21298870
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)CCNCCC[C@H](N)C(=O)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HVCLGNBEUZBTRV-ISJGIBHGSA-N. The full InChI is InChI=1S/C34H45N7O9/c35-23(10-5-17-38-18-15-27(36)37)31(46)40-24(26(42)12-2-1-11-25(34(49)50)39-28(43)13-14-29(44)45)16-19-41-32(47)21-8-3-6-20-7-4-9-22(30(20)21)33(41)48/h3-4,6-9,23-25,38H,1-2,5,10-19,35H2,(H3,36,37)(H,39,43)(H,40,46)(H,44,45)(H,49,50)/t23-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 695.77 g/mol, XLogP of 0.90, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).