2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

C53H48N14O9S6 — CID 25142257

IUPAC2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILESCc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CN)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C53H48N14O9S6/c1-22(36(69)16-54)38-52-64-35(21-81-52)50-60-31(17-78-50)40-27(12-13-28(57-40)49-61-32(18-79-49)43(56)72)48-62-33(19-77-48)46(75)59-30(15-37(55)70)51-67-39(23(2)82-51)47(76)66-41(42(71)25-6-4-3-5-7-25)53-63-34(20-80-53)45(74)58-29(44(73)65-38)14-24-8-10-26(68)11-9-24/h3-13,17-22,29-30,36,38,41-42,68-69,71H,14-16,54H2,1-2H3,(H2,55,70)(H2,56,72)(H,58,74)(H,59,75)(H,65,73)(H,66,76)/t22-,29-,30-,36-,38-,41-,42+/m0/s1
InChIKeyMJLRCBBNUXWYJU-PVNYPEHFSA-N
MW1217.46 g/mol
LogP5.62
Rot. Bonds11

About 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25142257) has the molecular formula C53H48N14O9S6 and a molecular weight of 1217.46 g/mol. Its IUPAC name is 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
PubChem CID25142257
Molecular FormulaC53H48N14O9S6
Molecular Weight1217.46 g/mol
Exact Mass1216.21
IUPAC Name2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILESCc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CN)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
InChIInChI=1S/C53H48N14O9S6/c1-22(36(69)16-54)38-52-64-35(21-81-52)50-60-31(17-78-50)40-27(12-13-28(57-40)49-61-32(18-79-49)43(56)72)48-62-33(19-77-48)46(75)59-30(15-37(55)70)51-67-39(23(2)82-51)47(76)66-41(42(71)25-6-4-3-5-7-25)53-63-34(20-80-53)45(74)58-29(44(73)65-38)14-24-8-10-26(68)11-9-24/h3-13,17-22,29-30,36,38,41-42,68-69,71H,14-16,54H2,1-2H3,(H2,55,70)(H2,56,72)(H,58,74)(H,59,75)(H,65,73)(H,66,76)/t22-,29-,30-,36-,38-,41-,42+/m0/s1
InChIKeyMJLRCBBNUXWYJU-PVNYPEHFSA-N
XLogP5.62
TPSA379.52 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.46
LogP ≤ 55.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide (CID 25142257) is 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide is Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CN)c1nc(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-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MJLRCBBNUXWYJU-PVNYPEHFSA-N. The full InChI is InChI=1S/C53H48N14O9S6/c1-22(36(69)16-54)38-52-64-35(21-81-52)50-60-31(17-78-50)40-27(12-13-28(57-40)49-61-32(18-79-49)43(56)72)48-62-33(19-77-48)46(75)59-30(15-37(55)70)51-67-39(23(2)82-51)47(76)66-41(42(71)25-6-4-3-5-7-25)53-63-34(20-80-53)45(74)58-29(44(73)65-38)14-24-8-10-26(68)11-9-24/h3-13,17-22,29-30,36,38,41-42,68-69,71H,14-16,54H2,1-2H3,(H2,55,70)(H2,56,72)(H,58,74)(H,59,75)(H,65,73)(H,66,76)/t22-,29-,30-,36-,38-,41-,42+/m0/s1.
What are the key properties of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1217.46 g/mol, XLogP of 5.62, 11 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).