dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C46H45N3O8 — CID 57098291

About dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 57098291) has the molecular formula C46H45N3O8 and a molecular weight of 767.88 g/mol. Its IUPAC name is dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 57098291
• Molecular Formula: C46H45N3O8
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.32
• IUPAC Name: dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C46H45N3O8/c1-46(2,3)57-45(54)49-28-35-22-14-13-21-34(35)27-40(49)42(51)48-39(23-31-15-7-4-8-16-31)41(50)47-38-25-36(43(52)55-29-32-17-9-5-10-18-32)24-37(26-38)44(53)56-30-33-19-11-6-12-20-33/h4-22,24-26,39-40H,23,27-30H2,1-3H3,(H,47,50)(H,48,51)/t39-,40?/m0/s1
• InChIKey: MRTWAPWDQLEVEO-KLBOFATRSA-N
• XLogP: 7.43
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 57098291) is dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.

What is the InChIKey of dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is MRTWAPWDQLEVEO-KLBOFATRSA-N. The full InChI is InChI=1S/C46H45N3O8/c1-46(2,3)57-45(54)49-28-35-22-14-13-21-34(35)27-40(49)42(51)48-39(23-31-15-7-4-8-16-31)41(50)47-38-25-36(43(52)55-29-32-17-9-5-10-18-32)24-37(26-38)44(53)56-30-33-19-11-6-12-20-33/h4-22,24-26,39-40H,23,27-30H2,1-3H3,(H,47,50)(H,48,51)/t39-,40?/m0/s1.

What are the key properties of dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?

dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 767.88 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 5-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 57098291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).