N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide

C90H154N10O4 — CID 102573169

IUPACN-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc(/N=N/c2ccc(C(=O)NC(Cc3cnc[nH]3)C(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C90H154N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-69-99(70-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89(103)85(73-83-75-91-77-93-83)95-87(101)79-61-65-81(66-62-79)97-98-82-67-63-80(64-68-82)88(102)96-86(74-84-76-92-78-94-84)90(104)100(71-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-68,75-78,85-86H,5-60,69-74H2,1-4H3,(H,91,93)(H,92,94)(H,95,101)(H,96,102)/b98-97+
InChIKeyBTRAKTAGPDFNFI-PDQHKWFASA-N
MW1440.29 g/mol
LogP25.81
Rot. Bonds72

About N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide

N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide (PubChem CID 102573169) has the molecular formula C90H154N10O4 and a molecular weight of 1440.29 g/mol. Its IUPAC name is N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide.

Molecular Properties

Compound NameN-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide
PubChem CID102573169
Molecular FormulaC90H154N10O4
Molecular Weight1440.29 g/mol
Exact Mass1439.22
IUPAC NameN-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc(/N=N/c2ccc(C(=O)NC(Cc3cnc[nH]3)C(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C90H154N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-69-99(70-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89(103)85(73-83-75-91-77-93-83)95-87(101)79-61-65-81(66-62-79)97-98-82-67-63-80(64-68-82)88(102)96-86(74-84-76-92-78-94-84)90(104)100(71-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-68,75-78,85-86H,5-60,69-74H2,1-4H3,(H,91,93)(H,92,94)(H,95,101)(H,96,102)/b98-97+
InChIKeyBTRAKTAGPDFNFI-PDQHKWFASA-N
XLogP25.81
TPSA180.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds72
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001440.29
LogP ≤ 525.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide with MolForge

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Related Compounds

(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
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(2S)-2-[[2-(dioctylamino)-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 90347165
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
CID 61198534
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
CID 158237152
4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylnonyl]benzoic acid
CID 67736964

Frequently Asked Questions

What is the IUPAC name of N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide?
The IUPAC name of N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide (CID 102573169) is N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide.
What is the SMILES notation for N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide?
The canonical SMILES for N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(Cc1cnc[nH]1)NC(=O)c1ccc(/N=N/c2ccc(C(=O)NC(Cc3cnc[nH]3)C(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide?
The InChIKey is BTRAKTAGPDFNFI-PDQHKWFASA-N. The full InChI is InChI=1S/C90H154N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-69-99(70-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89(103)85(73-83-75-91-77-93-83)95-87(101)79-61-65-81(66-62-79)97-98-82-67-63-80(64-68-82)88(102)96-86(74-84-76-92-78-94-84)90(104)100(71-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-68,75-78,85-86H,5-60,69-74H2,1-4H3,(H,91,93)(H,92,94)(H,95,101)(H,96,102)/b98-97+.
What are the key properties of N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide?
N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide has a molecular weight of 1440.29 g/mol, XLogP of 25.81, 72 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[[4-[[1-(dihexadecylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]benzamide is sourced from PubChem (CID 102573169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).