tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate

C42H49N3O6 — CID 25185507

IUPACtert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](C=C)c1cccc2ccccc12
InChIInChI=1S/C42H49N3O6/c1-12-34(32-26-18-22-28-20-14-16-24-30(28)32)44(38(47)50-41(6,7)8)36(43-37(46)49-40(3,4)5)45(39(48)51-42(9,10)11)35(13-2)33-27-19-23-29-21-15-17-25-31(29)33/h12-27,34-35H,1-2H2,3-11H3/t34-,35-/m0/s1
InChIKeyHRNBNPIPHRMXHM-PXLJZGITSA-N
MW691.87 g/mol
LogP10.91
Rot. Bonds6

About tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate

tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate (PubChem CID 25185507) has the molecular formula C42H49N3O6 and a molecular weight of 691.87 g/mol. Its IUPAC name is tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
PubChem CID25185507
Molecular FormulaC42H49N3O6
Molecular Weight691.87 g/mol
Exact Mass691.36
IUPAC Nametert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate
SMILESC=C[C@@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](C=C)c1cccc2ccccc12
InChIInChI=1S/C42H49N3O6/c1-12-34(32-26-18-22-28-20-14-16-24-30(28)32)44(38(47)50-41(6,7)8)36(43-37(46)49-40(3,4)5)45(39(48)51-42(9,10)11)35(13-2)33-27-19-23-29-21-15-17-25-31(29)33/h12-27,34-35H,1-2H2,3-11H3/t34-,35-/m0/s1
InChIKeyHRNBNPIPHRMXHM-PXLJZGITSA-N
XLogP10.91
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate (CID 25185507) is tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate is C=C[C@@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H](C=C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate?
The InChIKey is HRNBNPIPHRMXHM-PXLJZGITSA-N. The full InChI is InChI=1S/C42H49N3O6/c1-12-34(32-26-18-22-28-20-14-16-24-30(28)32)44(38(47)50-41(6,7)8)36(43-37(46)49-40(3,4)5)45(39(48)51-42(9,10)11)35(13-2)33-27-19-23-29-21-15-17-25-31(29)33/h12-27,34-35H,1-2H2,3-11H3/t34-,35-/m0/s1.
What are the key properties of tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate?
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate has a molecular weight of 691.87 g/mol, XLogP of 10.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamimidoyl]-N-[(1S)-1-naphthalen-1-ylprop-2-enyl]carbamate is sourced from PubChem (CID 25185507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).