ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate

C30H38N2O4 — CID 58572470

About ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate

ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate (PubChem CID 58572470) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate
• PubChem CID: 58572470
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate
• SMILES: [C-]#[N+]c1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(/C=C/C(=O)OCC)c1
• InChI: InChI=1S/C30H38N2O4/c1-6-35-29(34)14-11-25-17-26(31-5)12-13-28(25)21(2)36-20-27(33)19-32-30(3,4)18-22-15-23-9-7-8-10-24(23)16-22/h7-14,17,21-22,27,32-33H,6,15-16,18-20H2,1-4H3/b14-11+/t21-,27-/m1/s1
• InChIKey: VRCVGOXSZPKXCI-NGKFNSSJSA-N
• XLogP: 5.43
• TPSA: 72.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate (CID 58572470) is ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate is [C-]#[N+]c1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(/C=C/C(=O)OCC)c1.

What is the InChIKey of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate?

The InChIKey is VRCVGOXSZPKXCI-NGKFNSSJSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-6-35-29(34)14-11-25-17-26(31-5)12-13-28(25)21(2)36-20-27(33)19-32-30(3,4)18-22-15-23-9-7-8-10-24(23)16-22/h7-14,17,21-22,27,32-33H,6,15-16,18-20H2,1-4H3/b14-11+/t21-,27-/m1/s1.

What are the key properties of ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate?

ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate has a molecular weight of 490.64 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-isocyanophenyl]prop-2-enoate is sourced from PubChem (CID 58572470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).