2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid

C27H28N4O4 — CID 18669338

IUPAC2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
SMILESCCCCCNc1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H28N4O4/c1-2-3-6-14-28-22-23(25(33)24(22)32)31-21(27(34)35)16-17-9-11-19(12-10-17)30-26-20-8-5-4-7-18(20)13-15-29-26/h4-5,7-13,15,21,28,31H,2-3,6,14,16H2,1H3,(H,29,30)(H,34,35)
InChIKeyNWYITEFBNSVXHW-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.28
Rot. Bonds12

About 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid

2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid (PubChem CID 18669338) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
PubChem CID18669338
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid
SMILESCCCCCNc1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C27H28N4O4/c1-2-3-6-14-28-22-23(25(33)24(22)32)31-21(27(34)35)16-17-9-11-19(12-10-17)30-26-20-8-5-4-7-18(20)13-15-29-26/h4-5,7-13,15,21,28,31H,2-3,6,14,16H2,1H3,(H,29,30)(H,34,35)
InChIKeyNWYITEFBNSVXHW-UHFFFAOYSA-N
XLogP4.28
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-(isoquinolin-1-ylamino)phenyl]-2-[[2-[methyl(propan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
CID 18669181
2-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
CID 18613987
3-(4-benzoylphenyl)-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
CID 18669251
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
N-phenylisoquinolin-1-amine
CID 613037
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
CID 59895926
N-(4-methylphenyl)isoquinolin-1-amine
CID 3248179
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methoxyphenyl]-2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]propanoic acid
CID 18669245
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid (CID 18669338) is 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid is CCCCCNc1c(NC(Cc2ccc(Nc3nccc4ccccc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid?
The InChIKey is NWYITEFBNSVXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-3-6-14-28-22-23(25(33)24(22)32)31-21(27(34)35)16-17-9-11-19(12-10-17)30-26-20-8-5-4-7-18(20)13-15-29-26/h4-5,7-13,15,21,28,31H,2-3,6,14,16H2,1H3,(H,29,30)(H,34,35).
What are the key properties of 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid?
2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]-3-[4-(isoquinolin-1-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 18669338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).