[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C42H44N2O8S2 — CID 157060454

IUPAC[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1
InChIInChI=1S/C42H44N2O8S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38/h2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2/t34-/m0/s1
InChIKeyPCJXVUMKTZERKA-UMSFTDKQSA-N
MW768.95 g/mol
LogP6.73
Rot. Bonds13

About [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 157060454) has the molecular formula C42H44N2O8S2 and a molecular weight of 768.95 g/mol. Its IUPAC name is [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID157060454
Molecular FormulaC42H44N2O8S2
Molecular Weight768.95 g/mol
Exact Mass768.25
IUPAC Name[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1
InChIInChI=1S/C42H44N2O8S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38/h2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2/t34-/m0/s1
InChIKeyPCJXVUMKTZERKA-UMSFTDKQSA-N
XLogP6.73
TPSA142.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 157060454) is [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.
What is the InChIKey of [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is PCJXVUMKTZERKA-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44N2O8S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38/h2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2/t34-/m0/s1.
What are the key properties of [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 768.95 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 157060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).