2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide

C42H58N8O4 — CID 123498028

IUPAC2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
SMILESCC(C)C(NCCCCCCCCCCCCNC(C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O)C(C)C)C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O
InChIInChI=1S/C42H58N8O4/c1-27(2)37(39(51)33-21-29(35-23-45-25-49-35)15-17-31(33)41(43)53)47-19-13-11-9-7-5-6-8-10-12-14-20-48-38(28(3)4)40(52)34-22-30(36-24-46-26-50-36)16-18-32(34)42(44)54/h15-18,21-28,37-38,47-48H,5-14,19-20H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,49)(H,46,50)
InChIKeyVZEXJGHDGGLYAL-UHFFFAOYSA-N
MW738.98 g/mol
LogP6.86
Rot. Bonds25

About 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide

2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide (PubChem CID 123498028) has the molecular formula C42H58N8O4 and a molecular weight of 738.98 g/mol. Its IUPAC name is 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
PubChem CID123498028
Molecular FormulaC42H58N8O4
Molecular Weight738.98 g/mol
Exact Mass738.46
IUPAC Name2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
SMILESCC(C)C(NCCCCCCCCCCCCNC(C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O)C(C)C)C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O
InChIInChI=1S/C42H58N8O4/c1-27(2)37(39(51)33-21-29(35-23-45-25-49-35)15-17-31(33)41(43)53)47-19-13-11-9-7-5-6-8-10-12-14-20-48-38(28(3)4)40(52)34-22-30(36-24-46-26-50-36)16-18-32(34)42(44)54/h15-18,21-28,37-38,47-48H,5-14,19-20H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,49)(H,46,50)
InChIKeyVZEXJGHDGGLYAL-UHFFFAOYSA-N
XLogP6.86
TPSA201.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide with MolForge

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Related Compounds

2-[2-[8-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]octylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide
CID 71117777
(2R)-2-amino-N-[4-(1H-imidazol-5-yl)phenyl]-4-methylpentanamide
CID 104902852
2-amino-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 43709091
N-[1-[3-(1H-imidazol-5-yl)phenyl]ethyl]acetamide
CID 70479516
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-[8-[[(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 122211207
2-methyl-5-(6-oxo-1H-pyrazin-2-yl)benzamide
CID 68607906
4-(1H-imidazol-5-yl)-N-pentylaniline
CID 43722360
5-(4-methoxy-3-propan-2-ylphenyl)-1H-imidazole
CID 82078805
2-amino-2-ethyl-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 79809348
tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate
CID 103388551
5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123914113
4-(1H-imidazol-5-yl)benzoic acid
CID 18617688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide?
The IUPAC name of 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide (CID 123498028) is 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide.
What is the SMILES notation for 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide?
The canonical SMILES for 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide is CC(C)C(NCCCCCCCCCCCCNC(C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O)C(C)C)C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O.
What is the InChIKey of 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide?
The InChIKey is VZEXJGHDGGLYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N8O4/c1-27(2)37(39(51)33-21-29(35-23-45-25-49-35)15-17-31(33)41(43)53)47-19-13-11-9-7-5-6-8-10-12-14-20-48-38(28(3)4)40(52)34-22-30(36-24-46-26-50-36)16-18-32(34)42(44)54/h15-18,21-28,37-38,47-48H,5-14,19-20H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,49)(H,46,50).
What are the key properties of 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide?
2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide has a molecular weight of 738.98 g/mol, XLogP of 6.86, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[12-[[1-[2-carbamoyl-5-(1H-imidazol-5-yl)phenyl]-3-methyl-1-oxobutan-2-yl]amino]dodecylamino]-3-methylbutanoyl]-4-(1H-imidazol-5-yl)benzamide is sourced from PubChem (CID 123498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).