tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate

C39H50F3N5O7 — CID 59305762

IUPACtert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(OC(F)(F)F)cc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIInChI=1S/C39H50F3N5O7/c1-36(2,3)32(44-34(49)51-9)33(48)45-46(23-26-14-18-29(19-15-26)52-39(40,41)42)24-31-30(47(38(7,8)53-31)35(50)54-37(4,5)6)21-25-12-16-27(17-13-25)28-11-10-20-43-22-28/h10-20,22,30-32H,21,23-24H2,1-9H3,(H,44,49)(H,45,48)/t30-,31-,32+/m0/s1
InChIKeyYWDWGIVJEXHNNU-OWHBQTKESA-N
MW757.85 g/mol
LogP7.23
Rot. Bonds11

About tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 59305762) has the molecular formula C39H50F3N5O7 and a molecular weight of 757.85 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID59305762
Molecular FormulaC39H50F3N5O7
Molecular Weight757.85 g/mol
Exact Mass757.37
IUPAC Nametert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(OC(F)(F)F)cc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIInChI=1S/C39H50F3N5O7/c1-36(2,3)32(44-34(49)51-9)33(48)45-46(23-26-14-18-29(19-15-26)52-39(40,41)42)24-31-30(47(38(7,8)53-31)35(50)54-37(4,5)6)21-25-12-16-27(17-13-25)28-11-10-20-43-22-28/h10-20,22,30-32H,21,23-24H2,1-9H3,(H,44,49)(H,45,48)/t30-,31-,32+/m0/s1
InChIKeyYWDWGIVJEXHNNU-OWHBQTKESA-N
XLogP7.23
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 59305762) is tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(OC(F)(F)F)cc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(-c2cccnc2)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is YWDWGIVJEXHNNU-OWHBQTKESA-N. The full InChI is InChI=1S/C39H50F3N5O7/c1-36(2,3)32(44-34(49)51-9)33(48)45-46(23-26-14-18-29(19-15-26)52-39(40,41)42)24-31-30(47(38(7,8)53-31)35(50)54-37(4,5)6)21-25-12-16-27(17-13-25)28-11-10-20-43-22-28/h10-20,22,30-32H,21,23-24H2,1-9H3,(H,44,49)(H,45,48)/t30-,31-,32+/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 757.85 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2,2-dimethyl-4-[(4-pyridin-3-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59305762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).