tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C23H45N3O7 — CID 25223344

IUPACtert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCCCC[C@@H](O)[C@H](CCC(OC)OC)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45N3O7/c1-10-11-12-13-17(27)16(14-15-18(30-8)31-9)24-19(25-20(28)32-22(2,3)4)26-21(29)33-23(5,6)7/h16-18,27H,10-15H2,1-9H3,(H2,24,25,26,28,29)/t16-,17+/m0/s1
InChIKeyCYVODVOOOSWDNX-DLBZAZTESA-N
MW475.63 g/mol
LogP4.10
Rot. Bonds11

About tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 25223344) has the molecular formula C23H45N3O7 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID25223344
Molecular FormulaC23H45N3O7
Molecular Weight475.63 g/mol
Exact Mass475.33
IUPAC Nametert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCCCC[C@@H](O)[C@H](CCC(OC)OC)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45N3O7/c1-10-11-12-13-17(27)16(14-15-18(30-8)31-9)24-19(25-20(28)32-22(2,3)4)26-21(29)33-23(5,6)7/h16-18,27H,10-15H2,1-9H3,(H2,24,25,26,28,29)/t16-,17+/m0/s1
InChIKeyCYVODVOOOSWDNX-DLBZAZTESA-N
XLogP4.10
TPSA127.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 25223344) is tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCCCC[C@@H](O)[C@H](CCC(OC)OC)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is CYVODVOOOSWDNX-DLBZAZTESA-N. The full InChI is InChI=1S/C23H45N3O7/c1-10-11-12-13-17(27)16(14-15-18(30-8)31-9)24-19(25-20(28)32-22(2,3)4)26-21(29)33-23(5,6)7/h16-18,27H,10-15H2,1-9H3,(H2,24,25,26,28,29)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(4S,5R)-5-hydroxy-1,1-dimethoxydecan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 25223344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).