tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate

C35H38F3N5O8S — CID 10628842

IUPACtert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C35H38F3N5O8S/c1-34(2,3)51-30(45)16-24(26(44)19-49-28-17-27(35(36,37)38)41-43(28)22-12-8-5-9-13-22)39-31(46)25-20-52-29-15-14-23(32(47)42(25)29)40-33(48)50-18-21-10-6-4-7-11-21/h4-13,17,23-25,29H,14-16,18-20H2,1-3H3,(H,39,46)(H,40,48)/t23-,24-,25-,29-/m0/s1
InChIKeyBDBRHKQRTJDIEH-MGQBIDJDSA-N
MW745.78 g/mol
LogP4.41
Rot. Bonds12

About tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate

tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate (PubChem CID 10628842) has the molecular formula C35H38F3N5O8S and a molecular weight of 745.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
PubChem CID10628842
Molecular FormulaC35H38F3N5O8S
Molecular Weight745.78 g/mol
Exact Mass745.24
IUPAC Nametert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C35H38F3N5O8S/c1-34(2,3)51-30(45)16-24(26(44)19-49-28-17-27(35(36,37)38)41-43(28)22-12-8-5-9-13-22)39-31(46)25-20-52-29-15-14-23(32(47)42(25)29)40-33(48)50-18-21-10-6-4-7-11-21/h4-13,17,23-25,29H,14-16,18-20H2,1-3H3,(H,39,46)(H,40,48)/t23-,24-,25-,29-/m0/s1
InChIKeyBDBRHKQRTJDIEH-MGQBIDJDSA-N
XLogP4.41
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.78
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[2-[2-methyl-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate
CID 10604851
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10439727
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 10009718
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399
[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate
CID 162577838
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate (CID 10628842) is tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N21)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate?
The InChIKey is BDBRHKQRTJDIEH-MGQBIDJDSA-N. The full InChI is InChI=1S/C35H38F3N5O8S/c1-34(2,3)51-30(45)16-24(26(44)19-49-28-17-27(35(36,37)38)41-43(28)22-12-8-5-9-13-22)39-31(46)25-20-52-29-15-14-23(32(47)42(25)29)40-33(48)50-18-21-10-6-4-7-11-21/h4-13,17,23-25,29H,14-16,18-20H2,1-3H3,(H,39,46)(H,40,48)/t23-,24-,25-,29-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate?
tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate has a molecular weight of 745.78 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoate is sourced from PubChem (CID 10628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).