(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid

C62H76N6O6 — CID 158755167

IUPAC(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](N)C(C)=O)cc3)[nH]2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C36H43N3O4.C26H33N3O2/c1-5-6-7-8-9-22-43-30-20-16-26(17-21-30)32-24-37-33(38-32)27-12-10-25(11-13-27)23-31(35(41)42)39-34(40)28-14-18-29(19-15-28)36(2,3)4;1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)25-18-28-26(29-25)22-10-8-20(9-11-22)17-24(27)19(2)30/h10-21,24,31H,5-9,22-23H2,1-4H3,(H,37,38)(H,39,40)(H,41,42);8-15,18,24H,3-7,16-17,27H2,1-2H3,(H,28,29)/t31-;24-/m00/s1
InChIKeyINZASYMOWQJPGK-MMENJEDVSA-N
MW1001.33 g/mol
LogP13.37
Rot. Bonds26

About (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid

(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid (PubChem CID 158755167) has the molecular formula C62H76N6O6 and a molecular weight of 1001.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid
PubChem CID158755167
Molecular FormulaC62H76N6O6
Molecular Weight1001.33 g/mol
Exact Mass1000.58
IUPAC Name(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](N)C(C)=O)cc3)[nH]2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C36H43N3O4.C26H33N3O2/c1-5-6-7-8-9-22-43-30-20-16-26(17-21-30)32-24-37-33(38-32)27-12-10-25(11-13-27)23-31(35(41)42)39-34(40)28-14-18-29(19-15-28)36(2,3)4;1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)25-18-28-26(29-25)22-10-8-20(9-11-22)17-24(27)19(2)30/h10-21,24,31H,5-9,22-23H2,1-4H3,(H,37,38)(H,39,40)(H,41,42);8-15,18,24H,3-7,16-17,27H2,1-2H3,(H,28,29)/t31-;24-/m00/s1
InChIKeyINZASYMOWQJPGK-MMENJEDVSA-N
XLogP13.37
TPSA185.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.33
LogP ≤ 513.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123527304
amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate
CID 122447227
(2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid
CID 122469853
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-dimethylbutanoic acid
CID 123588032
4-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)-4-methoxypyrimidin-2-yl]phenyl]-3-oxobutan-2-yl]benzamide
CID 123363934
2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123847149
2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]acetic acid;ethane
CID 144758592
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
CID 122447131
4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 144758545
4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
CID 123469173

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid (CID 158755167) is (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](N)C(C)=O)cc3)[nH]2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)[nH]2)cc1.
What is the InChIKey of (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid?
The InChIKey is INZASYMOWQJPGK-MMENJEDVSA-N. The full InChI is InChI=1S/C36H43N3O4.C26H33N3O2/c1-5-6-7-8-9-22-43-30-20-16-26(17-21-30)32-24-37-33(38-32)27-12-10-25(11-13-27)23-31(35(41)42)39-34(40)28-14-18-29(19-15-28)36(2,3)4;1-3-4-5-6-7-16-31-23-14-12-21(13-15-23)25-18-28-26(29-25)22-10-8-20(9-11-22)17-24(27)19(2)30/h10-21,24,31H,5-9,22-23H2,1-4H3,(H,37,38)(H,39,40)(H,41,42);8-15,18,24H,3-7,16-17,27H2,1-2H3,(H,28,29)/t31-;24-/m00/s1.
What are the key properties of (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid?
(3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid has a molecular weight of 1001.33 g/mol, XLogP of 13.37, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]butan-2-one;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 158755167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).