5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid

C63H61N13O11S6 — CID 158126181

About 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid

5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid (PubChem CID 158126181) has the molecular formula C63H61N13O11S6 and a molecular weight of 1368.66 g/mol. Its IUPAC name is 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid
• PubChem CID: 158126181
• Molecular Formula: C63H61N13O11S6
• Molecular Weight: 1368.66 g/mol
• Exact Mass: 1367.29
• IUPAC Name: 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)C4CCC(C(=O)O)CC4)c4ccc(C(=O)O)nc4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
• InChI: InChI=1S/C63H61N13O11S6/c1-29(2)37-20-44(77)50-31(4)92-59(74-50)40(21-47(78)64-5)68-53(80)42-26-88-55(70-42)36-17-19-38(57-72-46(28-91-57)76(35-16-18-39(63(85)86)65-22-35)61(82)33-12-14-34(15-13-33)62(83)84)67-51(36)41-25-89-58(69-41)43-27-90-60(71-43)49(30(3)32-10-8-7-9-11-32)73-48(79)23-66-54(81)52-45(24-87-6)93-56(37)75-52/h7-11,16-19,22,25-30,33-34,37,40,49H,12-15,20-21,23-24H2,1-6H3,(H,64,78)(H,66,81)(H,68,80)(H,73,79)(H,83,84)(H,85,86)/t30-,33?,34?,37?,40-,49-/m0/s1
• InChIKey: PUPPSZIJGLGKQT-HXVJQVGCSA-N
• XLogP: 10.92
• TPSA: 340.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.66
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid (CID 158126181) is 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)C4CCC(C(=O)O)CC4)c4ccc(C(=O)O)nc4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.

What is the InChIKey of 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid?

The InChIKey is PUPPSZIJGLGKQT-HXVJQVGCSA-N. The full InChI is InChI=1S/C63H61N13O11S6/c1-29(2)37-20-44(77)50-31(4)92-59(74-50)40(21-47(78)64-5)68-53(80)42-26-88-55(70-42)36-17-19-38(57-72-46(28-91-57)76(35-16-18-39(63(85)86)65-22-35)61(82)33-12-14-34(15-13-33)62(83)84)67-51(36)41-25-89-58(69-41)43-27-90-60(71-43)49(30(3)32-10-8-7-9-11-32)73-48(79)23-66-54(81)52-45(24-87-6)93-56(37)75-52/h7-11,16-19,22,25-30,33-34,37,40,49H,12-15,20-21,23-24H2,1-6H3,(H,64,78)(H,66,81)(H,68,80)(H,73,79)(H,83,84)(H,85,86)/t30-,33?,34?,37?,40-,49-/m0/s1.

What are the key properties of 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid?

5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 1368.66 g/mol, XLogP of 10.92, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-carboxycyclohexanecarbonyl)-[2-[(18S,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-35-[(1S)-1-phenylethyl]-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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-thiazol-4-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 158126181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).