benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H29N3O6 — CID 46228637

IUPACbenzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIInChI=1S/C28H29N3O6/c32-26(30-35)19-36-24-12-11-22-16-25(27(33)29-14-13-20-7-3-1-4-8-20)31(17-23(22)15-24)28(34)37-18-21-9-5-2-6-10-21/h1-12,15,25,35H,13-14,16-19H2,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyADMHGYYUSPFHOT-VWLOTQADSA-N
MW503.56 g/mol
LogP2.99
Rot. Bonds9

About benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 46228637) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID46228637
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Namebenzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIInChI=1S/C28H29N3O6/c32-26(30-35)19-36-24-12-11-22-16-25(27(33)29-14-13-20-7-3-1-4-8-20)31(17-23(22)15-24)28(34)37-18-21-9-5-2-6-10-21/h1-12,15,25,35H,13-14,16-19H2,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyADMHGYYUSPFHOT-VWLOTQADSA-N
XLogP2.99
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 46228637) is benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO.
What is the InChIKey of benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ADMHGYYUSPFHOT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O6/c32-26(30-35)19-36-24-12-11-22-16-25(27(33)29-14-13-20-7-3-1-4-8-20)31(17-23(22)15-24)28(34)37-18-21-9-5-2-6-10-21/h1-12,15,25,35H,13-14,16-19H2,(H,29,33)(H,30,32)/t25-/m0/s1.
What are the key properties of benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-(2-phenylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 46228637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).