ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate

C23H29N5O5 — CID 23750066

IUPACethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)N([C@H](C)CO)[C@H](C(=O)NCn3nnc4ccccc43)[C@H]2C=C[C@H]1C
InChIInChI=1S/C23H29N5O5/c1-4-33-23(32)18-13(2)9-10-15-19(18)22(31)28(14(3)11-29)20(15)21(30)24-12-27-17-8-6-5-7-16(17)25-26-27/h5-10,13-15,18-20,29H,4,11-12H2,1-3H3,(H,24,30)/t13-,14-,15+,18-,19-,20+/m1/s1
InChIKeyNYZFFGGMTCTDIX-AAMISZCHSA-N
MW455.52 g/mol
LogP0.71
Rot. Bonds7

About ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate

ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate (PubChem CID 23750066) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate
PubChem CID23750066
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nameethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)N([C@H](C)CO)[C@H](C(=O)NCn3nnc4ccccc43)[C@H]2C=C[C@H]1C
InChIInChI=1S/C23H29N5O5/c1-4-33-23(32)18-13(2)9-10-15-19(18)22(31)28(14(3)11-29)20(15)21(30)24-12-27-17-8-6-5-7-16(17)25-26-27/h5-10,13-15,18-20,29H,4,11-12H2,1-3H3,(H,24,30)/t13-,14-,15+,18-,19-,20+/m1/s1
InChIKeyNYZFFGGMTCTDIX-AAMISZCHSA-N
XLogP0.71
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate?
The IUPAC name of ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate (CID 23750066) is ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate?
The canonical SMILES for ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)N([C@H](C)CO)[C@H](C(=O)NCn3nnc4ccccc43)[C@H]2C=C[C@H]1C.
What is the InChIKey of ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate?
The InChIKey is NYZFFGGMTCTDIX-AAMISZCHSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-4-33-23(32)18-13(2)9-10-15-19(18)22(31)28(14(3)11-29)20(15)21(30)24-12-27-17-8-6-5-7-16(17)25-26-27/h5-10,13-15,18-20,29H,4,11-12H2,1-3H3,(H,24,30)/t13-,14-,15+,18-,19-,20+/m1/s1.
What are the key properties of ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate?
ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,4R,5R,7aS)-1-(benzotriazol-1-ylmethylcarbamoyl)-2-[(2R)-1-hydroxypropan-2-yl]-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindole-4-carboxylate is sourced from PubChem (CID 23750066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).