tert-butyl N-[2-[[3-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 123766249

IUPACtert-butyl N-[2-[[3-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(CCNC(=O)CC(OCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1)CCc1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)52(19-14-34-12-13-35(54)39-40(34)60-29-38(56)50-39)22-18-49-37(55)27-36(33-10-5-4-6-11-33)59-24-15-31-8-7-9-32(26-31)28-51-20-16-44(17-21-51)30-53(23-25-61-44)41(57)45(46,47)48/h7-9,12-13,26,33,36,54H,4-6,10-11,14-25,27-30H2,1-3H3,(H,49,55)(H,50,56)
InChIKeyVSQZGJKAIJHOTR-UHFFFAOYSA-N
MW874.01 g/mol
LogP5.97
Rot. Bonds15

About tert-butyl N-[2-[[3-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-[[3-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 123766249) has the molecular formula C45H62F3N5O9 and a molecular weight of 874.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-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-[[3-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 CID123766249
Molecular FormulaC45H62F3N5O9
Molecular Weight874.01 g/mol
Exact Mass873.45
IUPAC Nametert-butyl N-[2-[[3-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(CCNC(=O)CC(OCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1)CCc1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)52(19-14-34-12-13-35(54)39-40(34)60-29-38(56)50-39)22-18-49-37(55)27-36(33-10-5-4-6-11-33)59-24-15-31-8-7-9-32(26-31)28-51-20-16-44(17-21-51)30-53(23-25-61-44)41(57)45(46,47)48/h7-9,12-13,26,33,36,54H,4-6,10-11,14-25,27-30H2,1-3H3,(H,49,55)(H,50,56)
InChIKeyVSQZGJKAIJHOTR-UHFFFAOYSA-N
XLogP5.97
TPSA159.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.01
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-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-[[3-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-[[3-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 123766249) is tert-butyl N-[2-[[3-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-[[3-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-[[3-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(CCNC(=O)CC(OCCc1cccc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1)C1CCCCC1)CCc1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of tert-butyl N-[2-[[3-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 VSQZGJKAIJHOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62F3N5O9/c1-43(2,3)62-42(58)52(19-14-34-12-13-35(54)39-40(34)60-29-38(56)50-39)22-18-49-37(55)27-36(33-10-5-4-6-11-33)59-24-15-31-8-7-9-32(26-31)28-51-20-16-44(17-21-51)30-53(23-25-61-44)41(57)45(46,47)48/h7-9,12-13,26,33,36,54H,4-6,10-11,14-25,27-30H2,1-3H3,(H,49,55)(H,50,56).
What are the key properties of tert-butyl N-[2-[[3-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-[[3-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 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-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 123766249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).