[(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate

C34H48N4O6Si — CID 140732155

About [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate

[(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate (PubChem CID 140732155) has the molecular formula C34H48N4O6Si and a molecular weight of 636.87 g/mol. Its IUPAC name is [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate
• PubChem CID: 140732155
• Molecular Formula: C34H48N4O6Si
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.33
• IUPAC Name: [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate
• SMILES: [C-]#[N+]c1cc(C(=O)O/N=C(\N)c2cccc3c2CC[C@H]3N(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C
• InChI: InChI=1S/C34H48N4O6Si/c1-22(2)42-29-18-15-23(21-27(29)36-9)31(39)44-37-30(35)26-14-12-13-25-24(26)16-17-28(25)38(32(40)43-33(3,4)5)19-20-41-45(10,11)34(6,7)8/h12-15,18,21-22,28H,16-17,19-20H2,1-8,10-11H3,(H2,35,37)/t28-/m1/s1
• InChIKey: KPAUFKDYQGKBEV-MUUNZHRXSA-N
• XLogP: 7.75
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate?

The IUPAC name of [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate (CID 140732155) is [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate.

What is the SMILES notation for [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate?

The canonical SMILES for [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate is [C-]#[N+]c1cc(C(=O)O/N=C(\N)c2cccc3c2CC[C@H]3N(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)ccc1OC(C)C.

What is the InChIKey of [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate?

The InChIKey is KPAUFKDYQGKBEV-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H48N4O6Si/c1-22(2)42-29-18-15-23(21-27(29)36-9)31(39)44-37-30(35)26-14-12-13-25-24(26)16-17-28(25)38(32(40)43-33(3,4)5)19-20-41-45(10,11)34(6,7)8/h12-15,18,21-22,28H,16-17,19-20H2,1-8,10-11H3,(H2,35,37)/t28-/m1/s1.

What are the key properties of [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate?

[(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate has a molecular weight of 636.87 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-isocyano-4-propan-2-yloxybenzoate is sourced from PubChem (CID 140732155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).