1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane

C31H44N4O7S — CID 142856741

IUPAC1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane
SMILESCC.CC.CC.CS(=O)N1CCN(C(=O)c2cccc(NCc3c(NCc4ccccc4)c(=O)c3=O)c2O)C(C(=O)O)C1
InChIInChI=1S/C25H26N4O7S.3C2H6/c1-37(36)28-10-11-29(19(14-28)25(34)35)24(33)16-8-5-9-18(21(16)30)26-13-17-20(23(32)22(17)31)27-12-15-6-3-2-4-7-15;3*1-2/h2-9,19,26-27,30H,10-14H2,1H3,(H,34,35);3*1-2H3
InChIKeyLFJSIHVZDGWTBZ-UHFFFAOYSA-N
MW616.78 g/mol
LogP3.80
Rot. Bonds9

About 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane

1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane (PubChem CID 142856741) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane
PubChem CID142856741
Molecular FormulaC31H44N4O7S
Molecular Weight616.78 g/mol
Exact Mass616.29
IUPAC Name1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane
SMILESCC.CC.CC.CS(=O)N1CCN(C(=O)c2cccc(NCc3c(NCc4ccccc4)c(=O)c3=O)c2O)C(C(=O)O)C1
InChIInChI=1S/C25H26N4O7S.3C2H6/c1-37(36)28-10-11-29(19(14-28)25(34)35)24(33)16-8-5-9-18(21(16)30)26-13-17-20(23(32)22(17)31)27-12-15-6-3-2-4-7-15;3*1-2/h2-9,19,26-27,30H,10-14H2,1H3,(H,34,35);3*1-2H3
InChIKeyLFJSIHVZDGWTBZ-UHFFFAOYSA-N
XLogP3.80
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142180399
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142810285
3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol
CID 142856723
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[2-hydroxy-3-(6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 78032890
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
CID 142262625
(2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90689008

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane?
The IUPAC name of 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane (CID 142856741) is 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane.
What is the SMILES notation for 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane?
The canonical SMILES for 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane is CC.CC.CC.CS(=O)N1CCN(C(=O)c2cccc(NCc3c(NCc4ccccc4)c(=O)c3=O)c2O)C(C(=O)O)C1.
What is the InChIKey of 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane?
The InChIKey is LFJSIHVZDGWTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S.3C2H6/c1-37(36)28-10-11-29(19(14-28)25(34)35)24(33)16-8-5-9-18(21(16)30)26-13-17-20(23(32)22(17)31)27-12-15-6-3-2-4-7-15;3*1-2/h2-9,19,26-27,30H,10-14H2,1H3,(H,34,35);3*1-2H3.
What are the key properties of 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane?
1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane has a molecular weight of 616.78 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]methylamino]-2-hydroxybenzoyl]-4-methylsulfinylpiperazine-2-carboxylic acid;ethane is sourced from PubChem (CID 142856741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).