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

C28H36N2O3 — CID 92586971

IUPAC(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C28H36N2O3/c1-2-16-29-17-18-30(27(31)15-14-26-9-6-19-33-26)21-25(28(29)32)20-22-10-12-24(13-11-22)23-7-4-3-5-8-23/h3-5,7-8,10-13,25-26H,2,6,9,14-21H2,1H3/t25-,26-/m0/s1
InChIKeyMHVMGFCBUYMLHE-UIOOFZCWSA-N
MW448.61 g/mol
LogP4.55
Rot. Bonds8

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

(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 92586971) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID92586971
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C28H36N2O3/c1-2-16-29-17-18-30(27(31)15-14-26-9-6-19-33-26)21-25(28(29)32)20-22-10-12-24(13-11-22)23-7-4-3-5-8-23/h3-5,7-8,10-13,25-26H,2,6,9,14-21H2,1H3/t25-,26-/m0/s1
InChIKeyMHVMGFCBUYMLHE-UIOOFZCWSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92591288
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 110230264
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
1-(1-methylimidazole-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229858
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
4-propyl-1-(2-pyrazol-1-ylacetyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230537
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-4-propyl-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 136892325
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230658

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one (CID 92586971) is (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is MHVMGFCBUYMLHE-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-2-16-29-17-18-30(27(31)15-14-26-9-6-19-33-26)21-25(28(29)32)20-22-10-12-24(13-11-22)23-7-4-3-5-8-23/h3-5,7-8,10-13,25-26H,2,6,9,14-21H2,1H3/t25-,26-/m0/s1.
What are the key properties of (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one?
(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 448.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 92586971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).