tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

C35H42N4O6 — CID 11072169

About tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 11072169) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 11072169
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
• InChI: InChI=1S/C35H42N4O6/c1-22-15-27(40)16-23(2)28(22)18-29(38-34(44)45-35(3,4)5)33(43)39-21-26-14-10-9-13-25(26)17-30(39)32(42)37-20-31(41)36-19-24-11-7-6-8-12-24/h6-16,29-30,40H,17-21H2,1-5H3,(H,36,41)(H,37,42)(H,38,44)/t29-,30-/m0/s1
• InChIKey: IQDHYXREWIIFMO-KYJUHHDHSA-N
• XLogP: 3.83
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate (CID 11072169) is tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is IQDHYXREWIIFMO-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-22-15-27(40)16-23(2)28(22)18-29(38-34(44)45-35(3,4)5)33(43)39-21-26-14-10-9-13-25(26)17-30(39)32(42)37-20-31(41)36-19-24-11-7-6-8-12-24/h6-16,29-30,40H,17-21H2,1-5H3,(H,36,41)(H,37,42)(H,38,44)/t29-,30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 614.74 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3S)-3-[[2-(benzylamino)-2-oxoethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11072169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).