2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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

C55H50N14O9S6 — CID 25142777

IUPAC2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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(OCCN)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/C55H50N14O9S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76)/t24-,31-,32-,38-,42-,43-,44+/m0/s1
InChIKeyPWIVZXPWDCZCKE-XVLCCPCZSA-N
MW1243.50 g/mol
LogP6.02
Rot. Bonds11

About 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 25142777) has the molecular formula C55H50N14O9S6 and a molecular weight of 1243.50 g/mol. Its IUPAC name is 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 CID25142777
Molecular FormulaC55H50N14O9S6
Molecular Weight1243.50 g/mol
Exact Mass1242.22
IUPAC Name2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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(OCCN)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/C55H50N14O9S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76)/t24-,31-,32-,38-,42-,43-,44+/m0/s1
InChIKeyPWIVZXPWDCZCKE-XVLCCPCZSA-N
XLogP6.02
TPSA359.73 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.50
LogP ≤ 56.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 25142777) is 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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(OCCN)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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 PWIVZXPWDCZCKE-XVLCCPCZSA-N. The full InChI is InChI=1S/C55H50N14O9S6/c1-24-38(70)18-69-43(24)54-66-37(23-83-54)51-62-33(19-80-51)41-29(12-13-30(59-41)50-63-34(20-81-50)45(58)73)49-64-35(21-79-49)46(74)60-31(17-39(57)71)52-68-40(25(2)84-52)48(76)67-42(44(72)27-6-4-3-5-7-27)53-65-36(22-82-53)47(75)61-32(55(69)77)16-26-8-10-28(11-9-26)78-15-14-56/h3-13,19-24,31-32,38,42-44,70,72H,14-18,56H2,1-2H3,(H2,57,71)(H2,58,73)(H,60,74)(H,61,75)(H,67,76)/t24-,31-,32-,38-,42-,43-,44+/m0/s1.
What are the key properties of 2-[(6S,7R,8R,12S,19S,26S)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 1243.50 g/mol, XLogP of 6.02, 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)-12-[[4-(2-aminoethoxy)phenyl]methyl]-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(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 25142777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).