(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C35H36N2O3 — CID 10369790

IUPAC(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCCCCc1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIInChI=1S/C35H36N2O3/c1-2-3-4-6-9-25-16-21-31-33(23-25)37(24-27-12-17-29(18-13-27)28-10-7-5-8-11-28)35(40)32(36-34(31)39)22-26-14-19-30(38)20-15-26/h5,7-8,10-21,23,32,38H,2-4,6,9,22,24H2,1H3,(H,36,39)/t32-/m0/s1
InChIKeyRKEHEXBZLMTZIL-YTTGMZPUSA-N
MW532.68 g/mol
LogP7.07
Rot. Bonds10

About (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 10369790) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID10369790
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Name(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCCCCCc1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIInChI=1S/C35H36N2O3/c1-2-3-4-6-9-25-16-21-31-33(23-25)37(24-27-12-17-29(18-13-27)28-10-7-5-8-11-28)35(40)32(36-34(31)39)22-26-14-19-30(38)20-15-26/h5,7-8,10-21,23,32,38H,2-4,6,9,22,24H2,1H3,(H,36,39)/t32-/m0/s1
InChIKeyRKEHEXBZLMTZIL-YTTGMZPUSA-N
XLogP7.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
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CID 161001871
1-pentadecyl-4-phenylbenzene
CID 57166115
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 67754861
4-[10-[4-(4-dodecylphenyl)phenyl]anthracen-9-yl]phenol
CID 153328373
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
(5-pentyl-2-phenylphenyl)boronic acid
CID 68778715
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
2-(2-chloro-4-hexylphenyl)-5-(2-chlorophenyl)benzene-1,4-diol
CID 16741909
4-pentyl-2-phenylphenol
CID 154147556

Frequently Asked Questions

What is the IUPAC name of (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 10369790) is (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCCCCCc1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H](Cc1ccc(O)cc1)NC2=O.
What is the InChIKey of (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is RKEHEXBZLMTZIL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-2-3-4-6-9-25-16-21-31-33(23-25)37(24-27-12-17-29(18-13-27)28-10-7-5-8-11-28)35(40)32(36-34(31)39)22-26-14-19-30(38)20-15-26/h5,7-8,10-21,23,32,38H,2-4,6,9,22,24H2,1H3,(H,36,39)/t32-/m0/s1.
What are the key properties of (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 532.68 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 10369790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).