(Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C35H46N2O11 — CID 71750756

About (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

(Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 71750756) has the molecular formula C35H46N2O11 and a molecular weight of 670.76 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 71750756
• Molecular Formula: C35H46N2O11
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OC(C)(C)C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C31H42N2O7.C4H4O4/c1-8-39-29(35)24(15-14-21-12-10-9-11-13-21)32-20(2)28(34)33-19-23-18-27(38-7)26(37-6)17-22(23)16-25(33)30(36)40-31(3,4)5;5-3(6)1-2-4(7)8/h9-13,17-18,20,24-25,32H,8,14-16,19H2,1-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,24-,25-;/m0./s1
• InChIKey: SMLOIRKJVBQPQD-SAYMYIPQSA-N
• XLogP: 3.55
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 71750756) is (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OC(C)(C)C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is SMLOIRKJVBQPQD-SAYMYIPQSA-N. The full InChI is InChI=1S/C31H42N2O7.C4H4O4/c1-8-39-29(35)24(15-14-21-12-10-9-11-13-21)32-20(2)28(34)33-19-23-18-27(38-7)26(37-6)17-22(23)16-25(33)30(36)40-31(3,4)5;5-3(6)1-2-4(7)8/h9-13,17-18,20,24-25,32H,8,14-16,19H2,1-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,24-,25-;/m0./s1.

What are the key properties of (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

(Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 670.76 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;tert-butyl (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 71750756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).