tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate

C35H48N6O7S — CID 126602199

IUPACtert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](NC(=O)OC(C)(C)C)C3)no2)C(C)C)cc1
InChIInChI=1S/C35H48N6O7S/c1-21(2)30(28-16-29(39-48-28)46-14-13-40-12-11-25(18-40)38-34(45)47-35(4,5)6)33(44)41-19-26(42)15-27(41)32(43)36-17-23-7-9-24(10-8-23)31-22(3)37-20-49-31/h7-10,16,20-21,25-27,30,42H,11-15,17-19H2,1-6H3,(H,36,43)(H,38,45)/t25-,26-,27+,30?/m1/s1
InChIKeyUPJXZBWOWXDFML-RDUJBMPPSA-N
MW696.87 g/mol
LogP4.10
Rot. Bonds12

About tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 126602199) has the molecular formula C35H48N6O7S and a molecular weight of 696.87 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate
PubChem CID126602199
Molecular FormulaC35H48N6O7S
Molecular Weight696.87 g/mol
Exact Mass696.33
IUPAC Nametert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](NC(=O)OC(C)(C)C)C3)no2)C(C)C)cc1
InChIInChI=1S/C35H48N6O7S/c1-21(2)30(28-16-29(39-48-28)46-14-13-40-12-11-25(18-40)38-34(45)47-35(4,5)6)33(44)41-19-26(42)15-27(41)32(43)36-17-23-7-9-24(10-8-23)31-22(3)37-20-49-31/h7-10,16,20-21,25-27,30,42H,11-15,17-19H2,1-6H3,(H,36,43)(H,38,45)/t25-,26-,27+,30?/m1/s1
InChIKeyUPJXZBWOWXDFML-RDUJBMPPSA-N
XLogP4.10
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate (CID 126602199) is tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN3CC[C@@H](NC(=O)OC(C)(C)C)C3)no2)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UPJXZBWOWXDFML-RDUJBMPPSA-N. The full InChI is InChI=1S/C35H48N6O7S/c1-21(2)30(28-16-29(39-48-28)46-14-13-40-12-11-25(18-40)38-34(45)47-35(4,5)6)33(44)41-19-26(42)15-27(41)32(43)36-17-23-7-9-24(10-8-23)31-22(3)37-20-49-31/h7-10,16,20-21,25-27,30,42H,11-15,17-19H2,1-6H3,(H,36,43)(H,38,45)/t25-,26-,27+,30?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 696.87 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126602199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).