tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate

C56H82N4O6 — CID 21048459

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)CC3CCC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C56H82N4O6/c1-35-27-42-44(55(13,14)25-23-53(42,9)10)30-39(35)29-41-21-22-46(64-41)47(61)60(34-40-31-45-43(28-36(40)2)54(11,12)24-26-56(45,15)16)33-38-19-17-37(18-20-38)32-57-48(58-49(62)65-51(3,4)5)59-50(63)66-52(6,7)8/h21-22,27-28,30-31,37-38H,17-20,23-26,29,32-34H2,1-16H3,(H2,57,58,59,62,63)
InChIKeyMWHPZSAQMCKORA-UHFFFAOYSA-N
MW907.29 g/mol
LogP13.04
Rot. Bonds9

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate (PubChem CID 21048459) has the molecular formula C56H82N4O6 and a molecular weight of 907.29 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate
PubChem CID21048459
Molecular FormulaC56H82N4O6
Molecular Weight907.29 g/mol
Exact Mass906.62
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)CC3CCC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C56H82N4O6/c1-35-27-42-44(55(13,14)25-23-53(42,9)10)30-39(35)29-41-21-22-46(64-41)47(61)60(34-40-31-45-43(28-36(40)2)54(11,12)24-26-56(45,15)16)33-38-19-17-37(18-20-38)32-57-48(58-49(62)65-51(3,4)5)59-50(63)66-52(6,7)8/h21-22,27-28,30-31,37-38H,17-20,23-26,29,32-34H2,1-16H3,(H2,57,58,59,62,63)
InChIKeyMWHPZSAQMCKORA-UHFFFAOYSA-N
XLogP13.04
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.29
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate (CID 21048459) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate is Cc1cc2c(cc1Cc1ccc(C(=O)N(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)CC3CCC(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate?
The InChIKey is MWHPZSAQMCKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N4O6/c1-35-27-42-44(55(13,14)25-23-53(42,9)10)30-39(35)29-41-21-22-46(64-41)47(61)60(34-40-31-45-43(28-36(40)2)54(11,12)24-26-56(45,15)16)33-38-19-17-37(18-20-38)32-57-48(58-49(62)65-51(3,4)5)59-50(63)66-52(6,7)8/h21-22,27-28,30-31,37-38H,17-20,23-26,29,32-34H2,1-16H3,(H2,57,58,59,62,63).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate has a molecular weight of 907.29 g/mol, XLogP of 13.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[[4-[[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 21048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).