[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C44H62N6O7SSi — CID 140656443

IUPAC[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN(CCCn1nnc2cc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4c3OCC(=O)N4)ccc21)C1CCC(OC(=O)[C@](O)(c2cccs2)C2CCCC2)CC1
InChIInChI=1S/C44H62N6O7SSi/c1-43(2,3)59(5,6)57-37(33-19-21-36(51)40-41(33)55-28-39(52)46-40)27-45-26-29-14-20-35-34(25-29)47-48-50(35)23-10-22-49(4)31-15-17-32(18-16-31)56-42(53)44(54,30-11-7-8-12-30)38-13-9-24-58-38/h9,13-14,19-21,24-25,30-32,37,45,51,54H,7-8,10-12,15-18,22-23,26-28H2,1-6H3,(H,46,52)/t31?,32?,37-,44+/m0/s1
InChIKeyKWYSXKMVYHCHEM-UUTPAYLFSA-N
MW847.17 g/mol
LogP7.64
Rot. Bonds16

About [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 140656443) has the molecular formula C44H62N6O7SSi and a molecular weight of 847.17 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID140656443
Molecular FormulaC44H62N6O7SSi
Molecular Weight847.17 g/mol
Exact Mass846.42
IUPAC Name[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESCN(CCCn1nnc2cc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4c3OCC(=O)N4)ccc21)C1CCC(OC(=O)[C@](O)(c2cccs2)C2CCCC2)CC1
InChIInChI=1S/C44H62N6O7SSi/c1-43(2,3)59(5,6)57-37(33-19-21-36(51)40-41(33)55-28-39(52)46-40)27-45-26-29-14-20-35-34(25-29)47-48-50(35)23-10-22-49(4)31-15-17-32(18-16-31)56-42(53)44(54,30-11-7-8-12-30)38-13-9-24-58-38/h9,13-14,19-21,24-25,30-32,37,45,51,54H,7-8,10-12,15-18,22-23,26-28H2,1-6H3,(H,46,52)/t31?,32?,37-,44+/m0/s1
InChIKeyKWYSXKMVYHCHEM-UUTPAYLFSA-N
XLogP7.64
TPSA160.30 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-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 [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 140656443) is [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is CN(CCCn1nnc2cc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4c3OCC(=O)N4)ccc21)C1CCC(OC(=O)[C@](O)(c2cccs2)C2CCCC2)CC1.
What is the InChIKey of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is KWYSXKMVYHCHEM-UUTPAYLFSA-N. The full InChI is InChI=1S/C44H62N6O7SSi/c1-43(2,3)59(5,6)57-37(33-19-21-36(51)40-41(33)55-28-39(52)46-40)27-45-26-29-14-20-35-34(25-29)47-48-50(35)23-10-22-49(4)31-15-17-32(18-16-31)56-42(53)44(54,30-11-7-8-12-30)38-13-9-24-58-38/h9,13-14,19-21,24-25,30-32,37,45,51,54H,7-8,10-12,15-18,22-23,26-28H2,1-6H3,(H,46,52)/t31?,32?,37-,44+/m0/s1.
What are the key properties of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 847.17 g/mol, XLogP of 7.64, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 140656443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).