2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid

C26H29N3O7S — CID 134420086

IUPAC2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(=O)CN2C[C@H](OC[C@@H](C)O)c1ccccc1
InChIInChI=1S/C26H29N3O7S/c1-15(30)14-36-18(17-8-6-5-7-9-17)12-28-13-19(31)29(26(3,4)25(33)34)23(32)20-16(2)21(37-24(20)28)22-27-10-11-35-22/h5-11,15,18,30H,12-14H2,1-4H3,(H,33,34)/t15-,18+/m1/s1
InChIKeyLCYFVDNZDJIPHR-QAPCUYQASA-N
MW527.60 g/mol
LogP3.50
Rot. Bonds9

About 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid (PubChem CID 134420086) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid
PubChem CID134420086
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(=O)CN2C[C@H](OC[C@@H](C)O)c1ccccc1
InChIInChI=1S/C26H29N3O7S/c1-15(30)14-36-18(17-8-6-5-7-9-17)12-28-13-19(31)29(26(3,4)25(33)34)23(32)20-16(2)21(37-24(20)28)22-27-10-11-35-22/h5-11,15,18,30H,12-14H2,1-4H3,(H,33,34)/t15-,18+/m1/s1
InChIKeyLCYFVDNZDJIPHR-QAPCUYQASA-N
XLogP3.50
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid (CID 134420086) is 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(=O)CN2C[C@H](OC[C@@H](C)O)c1ccccc1.
What is the InChIKey of 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid?
The InChIKey is LCYFVDNZDJIPHR-QAPCUYQASA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-15(30)14-36-18(17-8-6-5-7-9-17)12-28-13-19(31)29(26(3,4)25(33)34)23(32)20-16(2)21(37-24(20)28)22-27-10-11-35-22/h5-11,15,18,30H,12-14H2,1-4H3,(H,33,34)/t15-,18+/m1/s1.
What are the key properties of 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid?
2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid has a molecular weight of 527.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[(2R)-2-hydroxypropoxy]-2-phenylethyl]-6-methyl-7-(1,3-oxazol-2-yl)-3,5-dioxo-2H-thieno[2,3-e][1,4]diazepin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134420086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).