5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid

C49H39N15O10S6 — CID 136614644

About 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid

5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 136614644) has the molecular formula C49H39N15O10S6 and a molecular weight of 1190.35 g/mol. Its IUPAC name is 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
• PubChem CID: 136614644
• Molecular Formula: C49H39N15O10S6
• Molecular Weight: 1190.35 g/mol
• Exact Mass: 1189.13
• IUPAC Name: 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4cnc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)NC(=O)c2nc1sc2C
• InChI: InChI=1S/C49H39N15O10S6/c1-20-34-42(71)64-49-63-36(30(80-49)15-74-3)41(70)53-14-33(66)61-37(38(67)21-7-5-4-6-8-21)47-58-29(18-77-47)45-56-27(16-76-45)35-22(43-57-28(17-75-43)40(69)55-24(11-32(65)50-2)46(62-34)79-20)9-10-23(54-35)44-60-31(19-78-44)59-39(68)25-12-52-26(13-51-25)48(72)73/h4-10,12-13,16-19,24,37-38,67H,11,14-15H2,1-3H3,(H,50,65)(H,53,70)(H,55,69)(H,59,68)(H,61,66)(H,72,73)(H,63,64,71)/t24-,37-,38-/m0/s1
• InChIKey: MHMDUNZKUCXGKJ-YRNMZINMSA-N
• XLogP: 6.18
• TPSA: 357.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1190.35
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 136614644) is 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4cnc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)NC(=O)c2nc1sc2C.

What is the InChIKey of 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid?

The InChIKey is MHMDUNZKUCXGKJ-YRNMZINMSA-N. The full InChI is InChI=1S/C49H39N15O10S6/c1-20-34-42(71)64-49-63-36(30(80-49)15-74-3)41(70)53-14-33(66)61-37(38(67)21-7-5-4-6-8-21)47-58-29(18-77-47)45-56-27(16-76-45)35-22(43-57-28(17-75-43)40(69)55-24(11-32(65)50-2)46(62-34)79-20)9-10-23(54-35)44-60-31(19-78-44)59-39(68)25-12-52-26(13-51-25)48(72)73/h4-10,12-13,16-19,24,37-38,67H,11,14-15H2,1-3H3,(H,50,65)(H,53,70)(H,55,69)(H,59,68)(H,61,66)(H,72,73)(H,63,64,71)/t24-,37-,38-/m0/s1.

What are the key properties of 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid?

5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 1190.35 g/mol, XLogP of 6.18, 10 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(18S,34S)-34-[(S)-hydroxy(phenyl)methyl]-27-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,29,32-tetraoxo-3,13,20,26,36-pentathia-7,17,24,30,33,38,39,40,41,42-decazaheptacyclo[33.2.1.12,5.112,15.119,22.125,28.06,11]dotetraconta-1(37),2(42),4,6(11),7,9,12(41),14,19(40),21,25(39),27,35(38)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 136614644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).