tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate

C33H45N3O7 — CID 11801657

About tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 11801657) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate
• PubChem CID: 11801657
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate
• SMILES: Cc1cc(O)cc(C)c1C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45N3O7/c1-19-14-24(37)15-20(2)25(19)17-26(35-31(41)43-33(7,8)9)29(39)36-18-23-13-11-10-12-22(23)16-27(36)28(38)34-21(3)30(40)42-32(4,5)6/h10-15,21,26-27,37H,16-18H2,1-9H3,(H,34,38)(H,35,41)/t21-,26+,27?/m0/s1
• InChIKey: KOMQZSQHSINEON-AIOJJWOTSA-N
• XLogP: 4.24
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate (CID 11801657) is tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate is Cc1cc(O)cc(C)c1C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

The InChIKey is KOMQZSQHSINEON-AIOJJWOTSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-19-14-24(37)15-20(2)25(19)17-26(35-31(41)43-33(7,8)9)29(39)36-18-23-13-11-10-12-22(23)16-27(36)28(38)34-21(3)30(40)42-32(4,5)6/h10-15,21,26-27,37H,16-18H2,1-9H3,(H,34,38)(H,35,41)/t21-,26+,27?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate?

tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 595.74 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[(2R)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 11801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).