(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C29H51N3O7Si — CID 71101197

About (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 71101197) has the molecular formula C29H51N3O7Si and a molecular weight of 581.83 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 71101197
• Molecular Formula: C29H51N3O7Si
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.35
• IUPAC Name: (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C1=O
• InChI: InChI=1S/C29H51N3O7Si/c1-27(2,3)38-26(37)30-21-15-13-11-9-10-12-14-19-17-29(19,25(35)36)31-23(33)22-16-20(18-32(22)24(21)34)39-40(7,8)28(4,5)6/h19-22H,9-18H2,1-8H3,(H,30,37)(H,31,33)(H,35,36)/t19-,20-,21+,22+,29-/m1/s1
• InChIKey: CLVUVDXLILLDKJ-XGRLDDSQSA-N
• XLogP: 4.57
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 71101197) is (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C1=O.

What is the InChIKey of (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is CLVUVDXLILLDKJ-XGRLDDSQSA-N. The full InChI is InChI=1S/C29H51N3O7Si/c1-27(2,3)38-26(37)30-21-15-13-11-9-10-12-14-19-17-29(19,25(35)36)31-23(33)22-16-20(18-32(22)24(21)34)39-40(7,8)28(4,5)6/h19-22H,9-18H2,1-8H3,(H,30,37)(H,31,33)(H,35,36)/t19-,20-,21+,22+,29-/m1/s1.

What are the key properties of (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 581.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 71101197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).