(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C21H27N3O5S — CID 26230389

IUPAC(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)C[C@H]2SC(=O)NC2=O)CC1=O
InChIInChI=1S/C21H27N3O5S/c1-14(2)9-23-10-16(29-13-15-6-4-3-5-7-15)11-24(12-19(23)26)18(25)8-17-20(27)22-21(28)30-17/h3-7,14,16-17H,8-13H2,1-2H3,(H,22,27,28)/t16-,17-/m1/s1
InChIKeyNELUIUBEPXOQAQ-IAGOWNOFSA-N
MW433.53 g/mol
LogP1.64
Rot. Bonds7

About (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 26230389) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID26230389
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)C[C@H]2SC(=O)NC2=O)CC1=O
InChIInChI=1S/C21H27N3O5S/c1-14(2)9-23-10-16(29-13-15-6-4-3-5-7-15)11-24(12-19(23)26)18(25)8-17-20(27)22-21(28)30-17/h3-7,14,16-17H,8-13H2,1-2H3,(H,22,27,28)/t16-,17-/m1/s1
InChIKeyNELUIUBEPXOQAQ-IAGOWNOFSA-N
XLogP1.64
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

4-but-2-ynoyl-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45164965
(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26215607
N-[2-[6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 45160202
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 45162751
(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26144674
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 26230389) is (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC(C)CN1C[C@@H](OCc2ccccc2)CN(C(=O)C[C@H]2SC(=O)NC2=O)CC1=O.
What is the InChIKey of (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NELUIUBEPXOQAQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14(2)9-23-10-16(29-13-15-6-4-3-5-7-15)11-24(12-19(23)26)18(25)8-17-20(27)22-21(28)30-17/h3-7,14,16-17H,8-13H2,1-2H3,(H,22,27,28)/t16-,17-/m1/s1.
What are the key properties of (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[(6S)-4-(2-methylpropyl)-3-oxo-6-phenylmethoxy-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 26230389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).