N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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)

C44H56F6N6O10S3 — CID 50913376

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 50913376) has the molecular formula C44H56F6N6O10S3 and a molecular weight of 1039.15 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 Name: N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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: 50913376
• Molecular Formula: C44H56F6N6O10S3
• Molecular Weight: 1039.15 g/mol
• Exact Mass: 1038.31
• IUPAC Name: N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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)
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(SCCCOCCC(=O)N(C)CCNCCc5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H54N6O6S3.2C2HF3O2/c1-28(2)37-42-32(26-54-37)38(49)46-19-22-52-40(27-46)12-16-45(17-13-40)25-29-6-4-7-31(24-29)53-23-5-20-51-21-11-34(48)44(3)18-15-41-14-10-30-8-9-33(47)35-36(30)55-39(50)43-35;2*3-2(4,5)1(6)7/h4,6-9,24,26,28,41,47H,5,10-23,25,27H2,1-3H3,(H,43,50);2*(H,6,7)
• InChIKey: AMXHOMOWMOXUFT-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 214.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.15
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 50913376) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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(C)CCNCCc5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 AMXHOMOWMOXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O6S3.2C2HF3O2/c1-28(2)37-42-32(26-54-37)38(49)46-19-22-52-40(27-46)12-16-45(17-13-40)25-29-6-4-7-31(24-29)53-23-5-20-51-21-11-34(48)44(3)18-15-41-14-10-30-8-9-33(47)35-36(30)55-39(50)43-35;2*3-2(4,5)1(6)7/h4,6-9,24,26,28,41,47H,5,10-23,25,27H2,1-3H3,(H,43,50);2*(H,6,7).

What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 1039.15 g/mol, XLogP of 6.83, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-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 50913376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).