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

C49H64F6N6O11S — CID 50913526

About N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913526) has the molecular formula C49H64F6N6O11S and a molecular weight of 1059.14 g/mol. Its IUPAC name is N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50913526
• Molecular Formula: C49H64F6N6O11S
• Molecular Weight: 1059.14 g/mol
• Exact Mass: 1058.43
• IUPAC Name: N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1c(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)cccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H62N6O7S.2C2HF3O2/c1-31(2)43-47-37(29-59-43)44(55)50-23-26-58-45(30-50)16-20-49(21-17-45)27-35-8-6-7-33(32(35)3)14-24-56-25-15-40(54)51(36-9-4-5-10-36)22-19-46-18-13-34-11-12-38(52)41-42(34)57-28-39(53)48-41;2*3-2(4,5)1(6)7/h6-8,11-12,29,31,36,46,52H,4-5,9-10,13-28,30H2,1-3H3,(H,48,53);2*(H,6,7)
• InChIKey: MEXZPPWNCHAFHS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 220.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.14
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913526) is N-cyclopentyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is Cc1c(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)cccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2.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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MEXZPPWNCHAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O7S.2C2HF3O2/c1-31(2)43-47-37(29-59-43)44(55)50-23-26-58-45(30-50)16-20-49(21-17-45)27-35-8-6-7-33(32(35)3)14-24-56-25-15-40(54)51(36-9-4-5-10-36)22-19-46-18-13-34-11-12-38(52)41-42(34)57-28-39(53)48-41;2*3-2(4,5)1(6)7/h6-8,11-12,29,31,36,46,52H,4-5,9-10,13-28,30H2,1-3H3,(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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1059.14 g/mol, XLogP of 6.94, 17 rotatable bonds, 5 hydrogen bond donors, and 13 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-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).