tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H54N4O7Si — CID 24813127

IUPACtert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H54N4O7Si/c1-25(2,3)38-23(33)30-22(31-24(34)39-26(4,5)6)29-15-14-16-32-17-20-21(37-28(10,11)36-20)19(32)18-35-40(12,13)27(7,8)9/h19-21H,14-18H2,1-13H3,(H2,29,30,31,33,34)/t19-,20+,21-/m1/s1
InChIKeyDHSARHPIULQYLW-QHAWAJNXSA-N
MW586.85 g/mol
LogP5.01
Rot. Bonds7

About tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 24813127) has the molecular formula C28H54N4O7Si and a molecular weight of 586.85 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID24813127
Molecular FormulaC28H54N4O7Si
Molecular Weight586.85 g/mol
Exact Mass586.38
IUPAC Nametert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H54N4O7Si/c1-25(2,3)38-23(33)30-22(31-24(34)39-26(4,5)6)29-15-14-16-32-17-20-21(37-28(10,11)36-20)19(32)18-35-40(12,13)27(7,8)9/h19-21H,14-18H2,1-13H3,(H2,29,30,31,33,34)/t19-,20+,21-/m1/s1
InChIKeyDHSARHPIULQYLW-QHAWAJNXSA-N
XLogP5.01
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethoxycarbonylamino)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134918397
tert-butyl (3aR,4R,6S,6aS)-6-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812998
tert-butyl N-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]carbamate
CID 24813001
tert-butyl N-[N'-[2-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 24813126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 24813127) is tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is DHSARHPIULQYLW-QHAWAJNXSA-N. The full InChI is InChI=1S/C28H54N4O7Si/c1-25(2,3)38-23(33)30-22(31-24(34)39-26(4,5)6)29-15-14-16-32-17-20-21(37-28(10,11)36-20)19(32)18-35-40(12,13)27(7,8)9/h19-21H,14-18H2,1-13H3,(H2,29,30,31,33,34)/t19-,20+,21-/m1/s1.
What are the key properties of tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 586.85 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 24813127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).