benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H38N2O5 — CID 70102963

IUPACbenzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)CC(C)(O)c1ccccc1
InChIInChI=1S/C32H38N2O5/c1-31(2,3)39-29(35)33(23-32(4,37)27-17-9-6-10-18-27)21-28-19-25-15-11-12-16-26(25)20-34(28)30(36)38-22-24-13-7-5-8-14-24/h5-18,28,37H,19-23H2,1-4H3/t28-,32?/m0/s1
InChIKeyJVSBERMIOOWIQM-MLAKCTNMSA-N
MW530.67 g/mol
LogP5.89
Rot. Bonds7

About benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 70102963) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID70102963
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Namebenzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)CC(C)(O)c1ccccc1
InChIInChI=1S/C32H38N2O5/c1-31(2,3)39-29(35)33(23-32(4,37)27-17-9-6-10-18-27)21-28-19-25-15-11-12-16-26(25)20-34(28)30(36)38-22-24-13-7-5-8-14-24/h5-18,28,37H,19-23H2,1-4H3/t28-,32?/m0/s1
InChIKeyJVSBERMIOOWIQM-MLAKCTNMSA-N
XLogP5.89
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl 4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 157021734
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66900643
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 70102963) is benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)CC(C)(O)c1ccccc1.
What is the InChIKey of benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JVSBERMIOOWIQM-MLAKCTNMSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-31(2,3)39-29(35)33(23-32(4,37)27-17-9-6-10-18-27)21-28-19-25-15-11-12-16-26(25)20-34(28)30(36)38-22-24-13-7-5-8-14-24/h5-18,28,37H,19-23H2,1-4H3/t28-,32?/m0/s1.
What are the key properties of benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2-hydroxy-2-phenylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 70102963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).