tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate

C38H50BFN4O9S — CID 159370607

IUPACtert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@@H](Cc2cc(F)cc(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c2csc(C)n2)C(=O)C1=O
InChIInChI=1S/C38H50BFN4O9S/c1-10-43-11-12-44(33(47)32(43)46)35(49)42-30(26-19-54-20(2)41-26)27(45)17-23(39-52-29-16-22-15-28(37(22,6)7)38(29,8)53-39)13-21-14-24(40)18-25(31(21)50-9)34(48)51-36(3,4)5/h14,18-19,22-23,28-30H,10-13,15-17H2,1-9H3,(H,42,49)/t22?,23-,28?,29?,30?,38+/m1/s1
InChIKeyRZXGWHMANVRXOO-UJMLRPHWSA-N
MW768.71 g/mol
LogP5.30
Rot. Bonds11

About tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate (PubChem CID 159370607) has the molecular formula C38H50BFN4O9S and a molecular weight of 768.71 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate
PubChem CID159370607
Molecular FormulaC38H50BFN4O9S
Molecular Weight768.71 g/mol
Exact Mass768.34
IUPAC Nametert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@@H](Cc2cc(F)cc(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c2csc(C)n2)C(=O)C1=O
InChIInChI=1S/C38H50BFN4O9S/c1-10-43-11-12-44(33(47)32(43)46)35(49)42-30(26-19-54-20(2)41-26)27(45)17-23(39-52-29-16-22-15-28(37(22,6)7)38(29,8)53-39)13-21-14-24(40)18-25(31(21)50-9)34(48)51-36(3,4)5/h14,18-19,22-23,28-30H,10-13,15-17H2,1-9H3,(H,42,49)/t22?,23-,28?,29?,30?,38+/m1/s1
InChIKeyRZXGWHMANVRXOO-UJMLRPHWSA-N
XLogP5.30
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.71
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate (CID 159370607) is tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate is CCN1CCN(C(=O)NC(C(=O)C[C@@H](Cc2cc(F)cc(C(=O)OC(C)(C)C)c2OC)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c2csc(C)n2)C(=O)C1=O.
What is the InChIKey of tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate?
The InChIKey is RZXGWHMANVRXOO-UJMLRPHWSA-N. The full InChI is InChI=1S/C38H50BFN4O9S/c1-10-43-11-12-44(33(47)32(43)46)35(49)42-30(26-19-54-20(2)41-26)27(45)17-23(39-52-29-16-22-15-28(37(22,6)7)38(29,8)53-39)13-21-14-24(40)18-25(31(21)50-9)34(48)51-36(3,4)5/h14,18-19,22-23,28-30H,10-13,15-17H2,1-9H3,(H,42,49)/t22?,23-,28?,29?,30?,38+/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate?
tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate has a molecular weight of 768.71 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate is sourced from PubChem (CID 159370607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).