methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate

C25H24N4O5S — CID 97487774

IUPACmethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1
InChIInChI=1S/C25H24N4O5S/c1-34-24(33)21-19(13-11-15-7-3-2-4-8-15)35-25(29-21)28-20(30)14-12-18-23(32)26-17-10-6-5-9-16(17)22(31)27-18/h2-10,18H,11-14H2,1H3,(H,26,32)(H,27,31)(H,28,29,30)/t18-/m1/s1
InChIKeyXBLRWGORGBRMBJ-GOSISDBHSA-N
MW492.56 g/mol
LogP3.18
Rot. Bonds8

About methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate

methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate (PubChem CID 97487774) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
PubChem CID97487774
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Namemethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1
InChIInChI=1S/C25H24N4O5S/c1-34-24(33)21-19(13-11-15-7-3-2-4-8-15)35-25(29-21)28-20(30)14-12-18-23(32)26-17-10-6-5-9-16(17)22(31)27-18/h2-10,18H,11-14H2,1H3,(H,26,32)(H,27,31)(H,28,29,30)/t18-/m1/s1
InChIKeyXBLRWGORGBRMBJ-GOSISDBHSA-N
XLogP3.18
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate (CID 97487774) is methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1.
What is the InChIKey of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XBLRWGORGBRMBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-34-24(33)21-19(13-11-15-7-3-2-4-8-15)35-25(29-21)28-20(30)14-12-18-23(32)26-17-10-6-5-9-16(17)22(31)27-18/h2-10,18H,11-14H2,1H3,(H,26,32)(H,27,31)(H,28,29,30)/t18-/m1/s1.
What are the key properties of methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?
methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97487774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).