[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate

C29H28N4O8 — CID 177095888

IUPAC[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
SMILESC[C@H](NC(=O)OC(=O)[C@@]1(C)COc2c(oc3cc(-c4ncco4)ccc23)C(=O)N1CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C29H28N4O8/c1-17(18-8-6-5-7-9-18)31-28(37)41-27(36)29(2)16-39-23-20-11-10-19(25-30-12-13-38-25)14-21(20)40-24(23)26(35)33(29)15-22(34)32(3)4/h5-14,17H,15-16H2,1-4H3,(H,31,37)/t17-,29+/m0/s1
InChIKeyBVFFUEZRAYATKQ-SFNQZPIRSA-N
MW560.56 g/mol
LogP3.78
Rot. Bonds6

About [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate

[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate (PubChem CID 177095888) has the molecular formula C29H28N4O8 and a molecular weight of 560.56 g/mol. Its IUPAC name is [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
PubChem CID177095888
Molecular FormulaC29H28N4O8
Molecular Weight560.56 g/mol
Exact Mass560.19
IUPAC Name[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate
SMILESC[C@H](NC(=O)OC(=O)[C@@]1(C)COc2c(oc3cc(-c4ncco4)ccc23)C(=O)N1CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C29H28N4O8/c1-17(18-8-6-5-7-9-18)31-28(37)41-27(36)29(2)16-39-23-20-11-10-19(25-30-12-13-38-25)14-21(20)40-24(23)26(35)33(29)15-22(34)32(3)4/h5-14,17H,15-16H2,1-4H3,(H,31,37)/t17-,29+/m0/s1
InChIKeyBVFFUEZRAYATKQ-SFNQZPIRSA-N
XLogP3.78
TPSA144.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate (CID 177095888) is [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate is C[C@H](NC(=O)OC(=O)[C@@]1(C)COc2c(oc3cc(-c4ncco4)ccc23)C(=O)N1CC(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
The InChIKey is BVFFUEZRAYATKQ-SFNQZPIRSA-N. The full InChI is InChI=1S/C29H28N4O8/c1-17(18-8-6-5-7-9-18)31-28(37)41-27(36)29(2)16-39-23-20-11-10-19(25-30-12-13-38-25)14-21(20)40-24(23)26(35)33(29)15-22(34)32(3)4/h5-14,17H,15-16H2,1-4H3,(H,31,37)/t17-,29+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate?
[(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate has a molecular weight of 560.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl]carbamoyl (3R)-4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-8-(1,3-oxazol-2-yl)-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxylate is sourced from PubChem (CID 177095888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).