3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)

C46H59ClF6N6O12S — CID 50913822

IUPAC3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H57ClN6O8S.2C2HF3O2/c1-29(2)40-45-33(27-58-40)41(53)49-20-24-57-42(28-49)12-16-47(17-13-42)25-32-6-4-5-30(37(32)43)10-21-55-22-11-36(52)48(19-23-54-3)18-15-44-14-9-31-7-8-34(50)38-39(31)56-26-35(51)46-38;2*3-2(4,5)1(6)7/h4-8,27,29,44,50H,9-26,28H2,1-3H3,(H,46,51);2*(H,6,7)
InChIKeyDFCAFORHGSVKFR-UHFFFAOYSA-N
MW1069.52 g/mol
LogP5.99
Rot. Bonds19

About 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913822) has the molecular formula C46H59ClF6N6O12S and a molecular weight of 1069.52 g/mol. Its IUPAC name is 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID50913822
Molecular FormulaC46H59ClF6N6O12S
Molecular Weight1069.52 g/mol
Exact Mass1068.35
IUPAC Name3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H57ClN6O8S.2C2HF3O2/c1-29(2)40-45-33(27-58-40)41(53)49-20-24-57-42(28-49)12-16-47(17-13-42)25-32-6-4-5-30(37(32)43)10-21-55-22-11-36(52)48(19-23-54-3)18-15-44-14-9-31-7-8-34(50)38-39(31)56-26-35(51)46-38;2*3-2(4,5)1(6)7/h4-8,27,29,44,50H,9-26,28H2,1-3H3,(H,46,51);2*(H,6,7)
InChIKeyDFCAFORHGSVKFR-UHFFFAOYSA-N
XLogP5.99
TPSA229.63 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.52
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913822) is 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid) is COCCN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DFCAFORHGSVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN6O8S.2C2HF3O2/c1-29(2)40-45-33(27-58-40)41(53)49-20-24-57-42(28-49)12-16-47(17-13-42)25-32-6-4-5-30(37(32)43)10-21-55-22-11-36(52)48(19-23-54-3)18-15-44-14-9-31-7-8-34(50)38-39(31)56-26-35(51)46-38;2*3-2(4,5)1(6)7/h4-8,27,29,44,50H,9-26,28H2,1-3H3,(H,46,51);2*(H,6,7).
What are the key properties of 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1069.52 g/mol, XLogP of 5.99, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methoxyethyl)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).