[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium

C31H39N8O4+ — CID 143663457

IUPAC[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium
SMILESC=C(N)NCCCC(C(N)=O)n1c(-c2ccc([NH2+]O)o2)nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIInChI=1S/C31H38N8O4/c1-19-6-4-7-23(16-19)38-15-14-37(18-20(38)2)31(41)22-9-10-25-24(17-22)35-30(27-11-12-28(36-42)43-27)39(25)26(29(33)40)8-5-13-34-21(3)32/h4,6-7,9-12,16-17,20,26,34,36,42H,3,5,8,13-15,18,32H2,1-2H3,(H2,33,40)/p+1
InChIKeyLSUKLFZCYFGTHJ-UHFFFAOYSA-O
MW587.71 g/mol
LogP2.37
Rot. Bonds11

About [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium

[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium (PubChem CID 143663457) has the molecular formula C31H39N8O4+ and a molecular weight of 587.71 g/mol. Its IUPAC name is [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium.

Molecular Properties

Compound Name[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium
PubChem CID143663457
Molecular FormulaC31H39N8O4+
Molecular Weight587.71 g/mol
Exact Mass587.31
IUPAC Name[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium
SMILESC=C(N)NCCCC(C(N)=O)n1c(-c2ccc([NH2+]O)o2)nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIInChI=1S/C31H38N8O4/c1-19-6-4-7-23(16-19)38-15-14-37(18-20(38)2)31(41)22-9-10-25-24(17-22)35-30(27-11-12-28(36-42)43-27)39(25)26(29(33)40)8-5-13-34-21(3)32/h4,6-7,9-12,16-17,20,26,34,36,42H,3,5,8,13-15,18,32H2,1-2H3,(H2,33,40)/p+1
InChIKeyLSUKLFZCYFGTHJ-UHFFFAOYSA-O
XLogP2.37
TPSA172.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
CID 143663458
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
2-[(4S)-4-[2-(3-cyanophenyl)-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 89260326
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
CID 143663503
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53037672
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
methanamine;3-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1-(2-oxoethyl)benzimidazol-2-yl]benzonitrile;N'-propylmethanimidamide
CID 143663410

Frequently Asked Questions

What is the IUPAC name of [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium?
The IUPAC name of [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium (CID 143663457) is [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium.
What is the SMILES notation for [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium?
The canonical SMILES for [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium is C=C(N)NCCCC(C(N)=O)n1c(-c2ccc([NH2+]O)o2)nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21.
What is the InChIKey of [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium?
The InChIKey is LSUKLFZCYFGTHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38N8O4/c1-19-6-4-7-23(16-19)38-15-14-37(18-20(38)2)31(41)22-9-10-25-24(17-22)35-30(27-11-12-28(36-42)43-27)39(25)26(29(33)40)8-5-13-34-21(3)32/h4,6-7,9-12,16-17,20,26,34,36,42H,3,5,8,13-15,18,32H2,1-2H3,(H2,33,40)/p+1.
What are the key properties of [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium?
[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium has a molecular weight of 587.71 g/mol, XLogP of 2.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium is sourced from PubChem (CID 143663457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).