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

C49H64F6N6O11S2 — CID 50913231

IUPACN-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(SCCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N6O7S2.2C2HF3O2/c1-32(2)43-47-37(30-60-43)44(55)50-22-25-58-45(31-50)15-19-49(20-16-45)28-33-7-5-10-36(27-33)59-26-6-23-56-24-14-40(54)51(35-8-3-4-9-35)21-18-46-17-13-34-11-12-38(52)41-42(34)57-29-39(53)48-41;2*3-2(4,5)1(6)7/h5,7,10-12,27,30,32,35,46,52H,3-4,6,8-9,13-26,28-29,31H2,1-2H3,(H,48,53);2*(H,6,7)
InChIKeyIXXKASLVTOTUDR-UHFFFAOYSA-N
MW1091.20 g/mol
LogP7.57
Rot. Bonds19

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

N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913231) has the molecular formula C49H64F6N6O11S2 and a molecular weight of 1091.20 g/mol. Its IUPAC name is N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID50913231
Molecular FormulaC49H64F6N6O11S2
Molecular Weight1091.20 g/mol
Exact Mass1090.40
IUPAC NameN-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(SCCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N6O7S2.2C2HF3O2/c1-32(2)43-47-37(30-60-43)44(55)50-22-25-58-45(31-50)15-19-49(20-16-45)28-33-7-5-10-36(27-33)59-26-6-23-56-24-14-40(54)51(35-8-3-4-9-35)21-18-46-17-13-34-11-12-38(52)41-42(34)57-29-39(53)48-41;2*3-2(4,5)1(6)7/h5,7,10-12,27,30,32,35,46,52H,3-4,6,8-9,13-26,28-29,31H2,1-2H3,(H,48,53);2*(H,6,7)
InChIKeyIXXKASLVTOTUDR-UHFFFAOYSA-N
XLogP7.57
TPSA220.40 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.20
LogP ≤ 57.57
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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913231) is N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(SCCCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IXXKASLVTOTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O7S2.2C2HF3O2/c1-32(2)43-47-37(30-60-43)44(55)50-22-25-58-45(31-50)15-19-49(20-16-45)28-33-7-5-10-36(27-33)59-26-6-23-56-24-14-40(54)51(35-8-3-4-9-35)21-18-46-17-13-34-11-12-38(52)41-42(34)57-29-39(53)48-41;2*3-2(4,5)1(6)7/h5,7,10-12,27,30,32,35,46,52H,3-4,6,8-9,13-26,28-29,31H2,1-2H3,(H,48,53);2*(H,6,7).
What are the key properties of N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1091.20 g/mol, XLogP of 7.57, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[3-[3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]sulfanylpropoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).