2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide

C57H49N15O9S6 — CID 25142124

IUPAC2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
SMILESCc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCc3cnc[nH]3)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C57H49N15O9S6/c1-25-40(73)17-72-45(25)56-69-39(23-86-56)53-65-35(19-83-53)43-31(12-13-32(62-43)52-66-36(20-84-52)47(59)76)51-67-37(21-82-51)48(77)63-33(15-41(58)74)54-71-42(26(2)87-54)50(79)70-44(46(75)28-6-4-3-5-7-28)55-68-38(22-85-55)49(78)64-34(57(72)80)14-27-8-10-30(11-9-27)81-18-29-16-60-24-61-29/h3-13,16,19-25,33-34,40,44-46,73,75H,14-15,17-18H2,1-2H3,(H2,58,74)(H2,59,76)(H,60,61)(H,63,77)(H,64,78)(H,70,79)/t25-,33-,34-,40-,44-,45-,46+/m0/s1
InChIKeyZCZCNFKQJSQJSE-FPZMYCBPSA-N
MW1280.52 g/mol
LogP6.98
Rot. Bonds11

About 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide

2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25142124) has the molecular formula C57H49N15O9S6 and a molecular weight of 1280.52 g/mol. Its IUPAC name is 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
PubChem CID25142124
Molecular FormulaC57H49N15O9S6
Molecular Weight1280.52 g/mol
Exact Mass1279.22
IUPAC Name2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
SMILESCc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCc3cnc[nH]3)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C57H49N15O9S6/c1-25-40(73)17-72-45(25)56-69-39(23-86-56)53-65-35(19-83-53)43-31(12-13-32(62-43)52-66-36(20-84-52)47(59)76)51-67-37(21-82-51)48(77)63-33(15-41(58)74)54-71-42(26(2)87-54)50(79)70-44(46(75)28-6-4-3-5-7-28)55-68-38(22-85-55)49(78)64-34(57(72)80)14-27-8-10-30(11-9-27)81-18-29-16-60-24-61-29/h3-13,16,19-25,33-34,40,44-46,73,75H,14-15,17-18H2,1-2H3,(H2,58,74)(H2,59,76)(H,60,61)(H,63,77)(H,64,78)(H,70,79)/t25-,33-,34-,40-,44-,45-,46+/m0/s1
InChIKeyZCZCNFKQJSQJSE-FPZMYCBPSA-N
XLogP6.98
TPSA362.39 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.52
LogP ≤ 56.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide (CID 25142124) is 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide is Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(OCc3cnc[nH]3)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZCZCNFKQJSQJSE-FPZMYCBPSA-N. The full InChI is InChI=1S/C57H49N15O9S6/c1-25-40(73)17-72-45(25)56-69-39(23-86-56)53-65-35(19-83-53)43-31(12-13-32(62-43)52-66-36(20-84-52)47(59)76)51-67-37(21-82-51)48(77)63-33(15-41(58)74)54-71-42(26(2)87-54)50(79)70-44(46(75)28-6-4-3-5-7-28)55-68-38(22-85-55)49(78)64-34(57(72)80)14-27-8-10-30(11-9-27)81-18-29-16-60-24-61-29/h3-13,16,19-25,33-34,40,44-46,73,75H,14-15,17-18H2,1-2H3,(H2,58,74)(H2,59,76)(H,60,61)(H,63,77)(H,64,78)(H,70,79)/t25-,33-,34-,40-,44-,45-,46+/m0/s1.
What are the key properties of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1280.52 g/mol, XLogP of 6.98, 11 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25142124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).