2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane

C51H57N13O7S6 — CID 91351620

About 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane

2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane (PubChem CID 91351620) has the molecular formula C51H57N13O7S6 and a molecular weight of 1156.50 g/mol. Its IUPAC name is 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane
• PubChem CID: 91351620
• Molecular Formula: C51H57N13O7S6
• Molecular Weight: 1156.50 g/mol
• Exact Mass: 1155.28
• IUPAC Name: 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane
• SMILES: CC.CC.CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C
• InChI: InChI=1S/C47H45N13O7S6.2C2H6/c1-20(2)33-47-60-36(29(73-47)15-67-5)40(65)50-14-32(62)57-37(38(63)22-9-7-6-8-10-22)46-55-28(18-70-46)44-53-26(16-69-44)35-23(11-12-24(51-35)43-56-30(48)19-71-43)42-54-27(17-68-42)39(64)52-25(13-31(61)49-4)45-59-34(21(3)72-45)41(66)58-33;2*1-2/h6-12,16-20,25,33,37-38,63H,13-15,48H2,1-5H3,(H,49,61)(H,50,65)(H,52,64)(H,57,62)(H,58,66);2*1-2H3
• InChIKey: YDBHPWMRCWPLOK-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 291.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.50
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane?

The IUPAC name of 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane (CID 91351620) is 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane.

What is the SMILES notation for 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane?

The canonical SMILES for 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane is CC.CC.CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)NC(=O)c2nc1sc2C.

What is the InChIKey of 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane?

The InChIKey is YDBHPWMRCWPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N13O7S6.2C2H6/c1-20(2)33-47-60-36(29(73-47)15-67-5)40(65)50-14-32(62)57-37(38(63)22-9-7-6-8-10-22)46-55-28(18-70-46)44-53-26(16-69-44)35-23(11-12-24(51-35)43-56-30(48)19-71-43)42-54-27(17-68-42)39(64)52-25(13-31(61)49-4)45-59-34(21(3)72-45)41(66)58-33;2*1-2/h6-12,16-20,25,33,37-38,63H,13-15,48H2,1-5H3,(H,49,61)(H,50,65)(H,52,64)(H,57,62)(H,58,66);2*1-2H3.

What are the key properties of 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane?

2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane has a molecular weight of 1156.50 g/mol, XLogP of 8.95, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-amino-1,3-thiazol-2-yl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-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-18-yl]-N-methylacetamide;ethane is sourced from PubChem (CID 91351620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).