tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate

C45H62F3N5O9 — CID 58168563

IUPACtert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(O)c2c1OCC(=O)N2)CCN(C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1
InChIInChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)51(19-14-34-12-13-36(54)39-40(34)60-30-37(55)49-39)22-23-53(35-10-5-4-6-11-35)38(56)16-26-59-25-15-32-8-7-9-33(28-32)29-50-20-17-44(18-21-50)31-52(24-27-61-44)41(57)45(46,47)48/h7-9,12-13,28,35,54H,4-6,10-11,14-27,29-31H2,1-3H3,(H,49,55)
InChIKeyIQTVEGUMOOZQFQ-UHFFFAOYSA-N
MW874.01 g/mol
LogP6.07
Rot. Bonds15

About tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate

tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate (PubChem CID 58168563) has the molecular formula C45H62F3N5O9 and a molecular weight of 874.01 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate
PubChem CID58168563
Molecular FormulaC45H62F3N5O9
Molecular Weight874.01 g/mol
Exact Mass873.45
IUPAC Nametert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(O)c2c1OCC(=O)N2)CCN(C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1
InChIInChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)51(19-14-34-12-13-36(54)39-40(34)60-30-37(55)49-39)22-23-53(35-10-5-4-6-11-35)38(56)16-26-59-25-15-32-8-7-9-33(28-32)29-50-20-17-44(18-21-50)31-52(24-27-61-44)41(57)45(46,47)48/h7-9,12-13,28,35,54H,4-6,10-11,14-27,29-31H2,1-3H3,(H,49,55)
InChIKeyIQTVEGUMOOZQFQ-UHFFFAOYSA-N
XLogP6.07
TPSA150.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.01
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate (CID 58168563) is tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(O)c2c1OCC(=O)N2)CCN(C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate?
The InChIKey is IQTVEGUMOOZQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)51(19-14-34-12-13-36(54)39-40(34)60-30-37(55)49-39)22-23-53(35-10-5-4-6-11-35)38(56)16-26-59-25-15-32-8-7-9-33(28-32)29-50-20-17-44(18-21-50)31-52(24-27-61-44)41(57)45(46,47)48/h7-9,12-13,28,35,54H,4-6,10-11,14-27,29-31H2,1-3H3,(H,49,55).
What are the key properties of tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate?
tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate has a molecular weight of 874.01 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyclohexyl-[3-[2-[3-[[4-(2,2,2-trifluoroacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoyl]amino]ethyl]-N-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]carbamate is sourced from PubChem (CID 58168563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).