tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate

C58H67N9O11S2 — CID 159523441

IUPACtert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1.C[C@@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O6S.C27H30N4O5S/c1-19(35(5)30(41)42-31(2,3)4)25(38)18-23(20-13-15-22(37)16-14-20)29(40)36-17-9-12-24(36)27(39)32-28-26(33-34-43-28)21-10-7-6-8-11-21;1-27(2,3)36-22(33)16-20(17-11-13-19(32)14-12-17)26(35)31-15-7-10-21(31)24(34)28-25-23(29-30-37-25)18-8-5-4-6-9-18/h6-8,10-11,13-16,19,23-24,37H,9,12,17-18H2,1-5H3,(H,32,39);4-6,8-9,11-14,20-21,32H,7,10,15-16H2,1-3H3,(H,28,34)/t19-,23-,24-;20-,21-/m00/s1
InChIKeyMCCBVJSMDMOGCT-PAIRBSOMSA-N
MW1130.36 g/mol
LogP9.19
Rot. Bonds16

About tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate

tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate (PubChem CID 159523441) has the molecular formula C58H67N9O11S2 and a molecular weight of 1130.36 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate
PubChem CID159523441
Molecular FormulaC58H67N9O11S2
Molecular Weight1130.36 g/mol
Exact Mass1129.44
IUPAC Nametert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1.C[C@@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H37N5O6S.C27H30N4O5S/c1-19(35(5)30(41)42-31(2,3)4)25(38)18-23(20-13-15-22(37)16-14-20)29(40)36-17-9-12-24(36)27(39)32-28-26(33-34-43-28)21-10-7-6-8-11-21;1-27(2,3)36-22(33)16-20(17-11-13-19(32)14-12-17)26(35)31-15-7-10-21(31)24(34)28-25-23(29-30-37-25)18-8-5-4-6-9-18/h6-8,10-11,13-16,19,23-24,37H,9,12,17-18H2,1-5H3,(H,32,39);4-6,8-9,11-14,20-21,32H,7,10,15-16H2,1-3H3,(H,28,34)/t19-,23-,24-;20-,21-/m00/s1
InChIKeyMCCBVJSMDMOGCT-PAIRBSOMSA-N
XLogP9.19
TPSA263.75 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.36
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate (CID 159523441) is tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate is CC(C)(C)OC(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1.C[C@@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(O)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate?
The InChIKey is MCCBVJSMDMOGCT-PAIRBSOMSA-N. The full InChI is InChI=1S/C31H37N5O6S.C27H30N4O5S/c1-19(35(5)30(41)42-31(2,3)4)25(38)18-23(20-13-15-22(37)16-14-20)29(40)36-17-9-12-24(36)27(39)32-28-26(33-34-43-28)21-10-7-6-8-11-21;1-27(2,3)36-22(33)16-20(17-11-13-19(32)14-12-17)26(35)31-15-7-10-21(31)24(34)28-25-23(29-30-37-25)18-8-5-4-6-9-18/h6-8,10-11,13-16,19,23-24,37H,9,12,17-18H2,1-5H3,(H,32,39);4-6,8-9,11-14,20-21,32H,7,10,15-16H2,1-3H3,(H,28,34)/t19-,23-,24-;20-,21-/m00/s1.
What are the key properties of tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate?
tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate has a molecular weight of 1130.36 g/mol, XLogP of 9.19, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 159523441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).