[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H42N6O6S2 — CID 155669078

IUPAC[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CCC2(CC1)CN(CCCn1nnc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc31)C2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C39H42N6O6S2/c46-31-10-7-27(28-8-11-35(48)41-36(28)31)32(47)22-40-21-25-6-9-30-29(20-25)42-43-45(30)17-3-16-44-23-38(24-44)14-12-26(13-15-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40,46-47,50H,3,12-17,21-24H2,(H,41,48)/t32-/m0/s1
InChIKeyKCHJIJJDWKPDPM-YTTGMZPUSA-N
MW754.94 g/mol
LogP5.04
Rot. Bonds13

About [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 155669078) has the molecular formula C39H42N6O6S2 and a molecular weight of 754.94 g/mol. Its IUPAC name is [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID155669078
Molecular FormulaC39H42N6O6S2
Molecular Weight754.94 g/mol
Exact Mass754.26
IUPAC Name[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CCC2(CC1)CN(CCCn1nnc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc31)C2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C39H42N6O6S2/c46-31-10-7-27(28-8-11-35(48)41-36(28)31)32(47)22-40-21-25-6-9-30-29(20-25)42-43-45(30)17-3-16-44-23-38(24-44)14-12-26(13-15-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40,46-47,50H,3,12-17,21-24H2,(H,41,48)/t32-/m0/s1
InChIKeyKCHJIJJDWKPDPM-YTTGMZPUSA-N
XLogP5.04
TPSA165.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-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

Related Compounds

[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169287720
[7-[3-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bis(2,2,2-trifluoroacetic acid)
CID 126483923
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-3H-benzimidazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71558416
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 169287596
2-[3-cyclohexyl-4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]thiophen-2-yl]-2-hydroxy-2-thiophen-2-ylacetic acid;dihydrofluoride
CID 71572903
[7-[3-[2-diazenyl-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126500151
[4-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71558874
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
CID 169287673
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6,8-dihydrofuro[3,4-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2-(5-methylthiophen-2-yl)-2-thiophen-2-ylacetate
CID 169287581
[4-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 54590841
[2-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-2-azaspiro[3.3]heptan-6-yl] (2S)-2-(1-benzothiophen-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
CID 169287586
[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122689817

Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 155669078) is [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1CCC2(CC1)CN(CCCn1nnc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc31)C2)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is KCHJIJJDWKPDPM-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H42N6O6S2/c46-31-10-7-27(28-8-11-35(48)41-36(28)31)32(47)22-40-21-25-6-9-30-29(20-25)42-43-45(30)17-3-16-44-23-38(24-44)14-12-26(13-15-38)51-37(49)39(50,33-4-1-18-52-33)34-5-2-19-53-34/h1-2,4-11,18-20,26,32,40,46-47,50H,3,12-17,21-24H2,(H,41,48)/t32-/m0/s1.
What are the key properties of [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 754.94 g/mol, XLogP of 5.04, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-azaspiro[3.5]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 155669078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).