tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate

C37H42FN5O6S — CID 66697671

IUPACtert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C3CC(F)CN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1
InChIInChI=1S/C37H42FN5O6S/c1-22-21-50-34(40-22)29-11-8-13-42(29)35(46)26-17-24(16-25(18-26)33-39-12-14-48-33)32(45)41-28(15-23-9-6-5-7-10-23)31(44)30-19-27(38)20-43(30)36(47)49-37(2,3)4/h5-7,9-10,12,14,16-18,21,27-31,44H,8,11,13,15,19-20H2,1-4H3,(H,41,45)/t27?,28-,29+,30?,31-/m0/s1
InChIKeyNNKISZWZACAWQQ-AILSHKNHSA-N
MW703.84 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate (PubChem CID 66697671) has the molecular formula C37H42FN5O6S and a molecular weight of 703.84 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate
PubChem CID66697671
Molecular FormulaC37H42FN5O6S
Molecular Weight703.84 g/mol
Exact Mass703.28
IUPAC Nametert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C3CC(F)CN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1
InChIInChI=1S/C37H42FN5O6S/c1-22-21-50-34(40-22)29-11-8-13-42(29)35(46)26-17-24(16-25(18-26)33-39-12-14-48-33)32(45)41-28(15-23-9-6-5-7-10-23)31(44)30-19-27(38)20-43(30)36(47)49-37(2,3)4/h5-7,9-10,12,14,16-18,21,27-31,44H,8,11,13,15,19-20H2,1-4H3,(H,41,45)/t27?,28-,29+,30?,31-/m0/s1
InChIKeyNNKISZWZACAWQQ-AILSHKNHSA-N
XLogP6.13
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate (CID 66697671) is tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C3CC(F)CN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1.
What is the InChIKey of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is NNKISZWZACAWQQ-AILSHKNHSA-N. The full InChI is InChI=1S/C37H42FN5O6S/c1-22-21-50-34(40-22)29-11-8-13-42(29)35(46)26-17-24(16-25(18-26)33-39-12-14-48-33)32(45)41-28(15-23-9-6-5-7-10-23)31(44)30-19-27(38)20-43(30)36(47)49-37(2,3)4/h5-7,9-10,12,14,16-18,21,27-31,44H,8,11,13,15,19-20H2,1-4H3,(H,41,45)/t27?,28-,29+,30?,31-/m0/s1.
What are the key properties of tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 703.84 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-[(1S,2S)-1-hydroxy-2-[[3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoyl]amino]-3-phenylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66697671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).