methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate

C29H34N4O4S — CID 135926299

IUPACmethyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCC/C=C\c1ccc3ccnc(c3c1)O2
InChIInChI=1S/C29H34N4O4S/c1-29(2,3)24-26(34)33-16-21(15-23(33)27(35)36-4)37-25-22-14-18(10-11-19(22)12-13-30-25)8-6-5-7-9-20-17-38-28(31-20)32-24/h6,8,10-14,17,21,23-24H,5,7,9,15-16H2,1-4H3,(H,31,32)/b8-6-/t21-,23+,24-/m1/s1
InChIKeyCRZIVUYFTAFMBA-SXZHFTIGSA-N
MW534.68 g/mol
LogP5.09
Rot. Bonds1

About methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate

methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate (PubChem CID 135926299) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate
PubChem CID135926299
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Namemethyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCC/C=C\c1ccc3ccnc(c3c1)O2
InChIInChI=1S/C29H34N4O4S/c1-29(2,3)24-26(34)33-16-21(15-23(33)27(35)36-4)37-25-22-14-18(10-11-19(22)12-13-30-25)8-6-5-7-9-20-17-38-28(31-20)32-24/h6,8,10-14,17,21,23-24H,5,7,9,15-16H2,1-4H3,(H,31,32)/b8-6-/t21-,23+,24-/m1/s1
InChIKeyCRZIVUYFTAFMBA-SXZHFTIGSA-N
XLogP5.09
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate with MolForge

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Related Compounds

methyl (3R,5S,8S,16E)-8-cyclohexyl-14,14-dimethyl-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxylate
CID 135926322
(3R,5S,8S)-8-[(2R)-butan-2-yl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-2-oxa-11-thia-6,9,24,27-tetrazapentacyclo[16.6.2.13,6.110,13.021,25]octacosa-1(24),10(27),12,16,18(26),19,21(25),22-octaene-5-carboxamide
CID 137099354
(3R,5S,8S,15E)-8-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 24816429
ethyl (3R,5S,8S)-16-bromo-8-tert-butyl-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxylate
CID 66963109
(15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
CID 159791634
(13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide
CID 135931102
(3R,5S,8S)-8-(5-methyl-3-oxohex-4-enyl)-7,10-dioxo-2,11-dioxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylic acid
CID 91447981
(3R,5S,15E)-N-[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 162584181
methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,24,26(30),27-nonaene-15-carboxylate
CID 90965739
(3R,5S,8R,15E)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-oxo-8-(trifluoromethyl)-2-oxa-6,9,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxamide
CID 67402789
(1R,2S)-1-[2-[(3R,5S,8S,15E)-8-tert-butyl-7,10-dioxo-2-oxa-6,11,23-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 123669910
methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
CID 147202429

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate?
The IUPAC name of methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate (CID 135926299) is methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate.
What is the SMILES notation for methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate?
The canonical SMILES for methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CCC/C=C\c1ccc3ccnc(c3c1)O2.
What is the InChIKey of methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate?
The InChIKey is CRZIVUYFTAFMBA-SXZHFTIGSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-29(2,3)24-26(34)33-16-21(15-23(33)27(35)36-4)37-25-22-14-18(10-11-19(22)12-13-30-25)8-6-5-7-9-20-17-38-28(31-20)32-24/h6,8,10-14,17,21,23-24H,5,7,9,15-16H2,1-4H3,(H,31,32)/b8-6-/t21-,23+,24-/m1/s1.
What are the key properties of methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate?
methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S,17E)-8-tert-butyl-7-oxo-2-oxa-11-thia-6,9,25,28-tetrazapentacyclo[17.6.2.13,6.110,13.022,26]nonacosa-1(25),10(28),12,17,19(27),20,22(26),23-octaene-5-carboxylate is sourced from PubChem (CID 135926299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).