(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H34N2O3 — CID 92591288

IUPAC(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H34N2O3/c1-2-28-16-17-29(26(30)15-14-25-9-6-18-32-25)20-24(27(28)31)19-21-10-12-23(13-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3/t24-,25+/m0/s1
InChIKeyGMOTWJDYGJTQCI-LOSJGSFVSA-N
MW434.58 g/mol
LogP4.16
Rot. Bonds7

About (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591288) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92591288
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H34N2O3/c1-2-28-16-17-29(26(30)15-14-25-9-6-18-32-25)20-24(27(28)31)19-21-10-12-23(13-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3/t24-,25+/m0/s1
InChIKeyGMOTWJDYGJTQCI-LOSJGSFVSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586971
(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 110230264
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591330
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230401
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230403
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
CID 125015576
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548408
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 51103888

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92591288) is (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GMOTWJDYGJTQCI-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-2-28-16-17-29(26(30)15-14-25-9-6-18-32-25)20-24(27(28)31)19-21-10-12-23(13-11-21)22-7-4-3-5-8-22/h3-5,7-8,10-13,24-25H,2,6,9,14-20H2,1H3/t24-,25+/m0/s1.
What are the key properties of (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 434.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).