5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide

C31H38N8O4 — CID 143663458

IUPAC5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
SMILESC=C(N)NCCCC(C(N)=O)n1c(-c2ccc(NO)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)
InChIKeyLSUKLFZCYFGTHJ-UHFFFAOYSA-N
MW586.70 g/mol
LogP3.58
Rot. Bonds11

About 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide

5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide (PubChem CID 143663458) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
PubChem CID143663458
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Name5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide
SMILESC=C(N)NCCCC(C(N)=O)n1c(-c2ccc(NO)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)
InChIKeyLSUKLFZCYFGTHJ-UHFFFAOYSA-N
XLogP3.58
TPSA167.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[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
[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-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
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
1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of 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) is 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide is C=C(N)NCCCC(C(N)=O)n1c(-c2ccc(NO)o2)nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21.
What is the InChIKey of 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
The InChIKey is LSUKLFZCYFGTHJ-UHFFFAOYSA-N. 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).
What are the key properties of 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide?
5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide has a molecular weight of 586.70 g/mol, XLogP of 3.58, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethenylamino)-2-[2-[5-(hydroxyamino)furan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 143663458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).