(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one

C26H31N5O2 — CID 92564937

IUPAC(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1nc(C)n(C[C@@H](C)C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)C2)n1
InChIInChI=1S/C26H31N5O2/c1-18(16-31-20(3)28-19(2)29-31)26(33)30-14-13-27-25(32)24(17-30)15-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,18,24H,13-17H2,1-3H3,(H,27,32)/t18-,24+/m1/s1
InChIKeyXNMGGBUSFLSFDS-KOSHJBKYSA-N
MW445.57 g/mol
LogP3.02
Rot. Bonds6

About (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92564937) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92564937
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1nc(C)n(C[C@@H](C)C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)C2)n1
InChIInChI=1S/C26H31N5O2/c1-18(16-31-20(3)28-19(2)29-31)26(33)30-14-13-27-25(32)24(17-30)15-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,18,24H,13-17H2,1-3H3,(H,27,32)/t18-,24+/m1/s1
InChIKeyXNMGGBUSFLSFDS-KOSHJBKYSA-N
XLogP3.02
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558423
(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
CID 92551305
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(5S)-5-[3-oxo-3-[(6S)-5-oxo-6-[(4-phenylphenyl)methyl]-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 92575708
4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088307
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 95850747
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
CID 92559347
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230487
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92564932
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230635

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92564937) is (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one is Cc1nc(C)n(C[C@@H](C)C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)C2)n1.
What is the InChIKey of (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XNMGGBUSFLSFDS-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(16-31-20(3)28-19(2)29-31)26(33)30-14-13-27-25(32)24(17-30)15-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,18,24H,13-17H2,1-3H3,(H,27,32)/t18-,24+/m1/s1.
What are the key properties of (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 445.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92564937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).