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

C38H50N8O4 — CID 71117777

IUPAC2-[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
SMILESCC(C)C(NCCCCCCCCNC(C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O)C(C)C)C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O
InChIInChI=1S/C38H50N8O4/c1-23(2)33(35(47)29-17-25(31-19-41-21-45-31)11-13-27(29)37(39)49)43-15-9-7-5-6-8-10-16-44-34(24(3)4)36(48)30-18-26(32-20-42-22-46-32)12-14-28(30)38(40)50/h11-14,17-24,33-34,43-44H,5-10,15-16H2,1-4H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)
InChIKeyZCLMXYWATDLSPL-UHFFFAOYSA-N
MW682.87 g/mol
LogP5.30
Rot. Bonds21

About 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

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 (PubChem CID 71117777) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71117777
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC Name2-[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
SMILESCC(C)C(NCCCCCCCCNC(C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O)C(C)C)C(=O)c1cc(-c2cnc[nH]2)ccc1C(N)=O
InChIInChI=1S/C38H50N8O4/c1-23(2)33(35(47)29-17-25(31-19-41-21-45-31)11-13-27(29)37(39)49)43-15-9-7-5-6-8-10-16-44-34(24(3)4)36(48)30-18-26(32-20-42-22-46-32)12-14-28(30)38(40)50/h11-14,17-24,33-34,43-44H,5-10,15-16H2,1-4H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)
InChIKeyZCLMXYWATDLSPL-UHFFFAOYSA-N
XLogP5.30
TPSA201.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NCCCCCCCCNC(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-[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?
The InChIKey is ZCLMXYWATDLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-23(2)33(35(47)29-17-25(31-19-41-21-45-31)11-13-27(29)37(39)49)43-15-9-7-5-6-8-10-16-44-34(24(3)4)36(48)30-18-26(32-20-42-22-46-32)12-14-28(30)38(40)50/h11-14,17-24,33-34,43-44H,5-10,15-16H2,1-4H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46).
What are the key properties of 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?
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 has a molecular weight of 682.87 g/mol, XLogP of 5.30, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71117777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).