2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid

C64H68N12O15S6 — CID 158514589

About 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid

2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid (PubChem CID 158514589) has the molecular formula C64H68N12O15S6 and a molecular weight of 1437.72 g/mol. Its IUPAC name is 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid
• PubChem CID: 158514589
• Molecular Formula: C64H68N12O15S6
• Molecular Weight: 1437.72 g/mol
• Exact Mass: 1436.33
• IUPAC Name: 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(CCC(=O)O)C(=O)O)C(=O)OC4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)CC(=O)c2nc1sc2C
• InChI: InChI=1S/C64H68N12O15S6/c1-30(2)37-22-43(77)49-31(3)96-60(74-49)39(23-46(78)65-4)68-54(83)41-27-92-56(70-41)36-18-19-38(58-72-45(29-95-58)76(21-9-12-33(62(85)86)15-20-48(80)81)64(89)91-35-16-13-34(14-17-35)63(87)88)67-50(36)40-26-93-59(69-40)42-28-94-61(71-42)52(53(82)32-10-7-6-8-11-32)73-47(79)24-66-55(84)51-44(25-90-5)97-57(37)75-51/h6-8,10-11,18-19,26-30,33-35,37,39,52-53,82H,9,12-17,20-25H2,1-5H3,(H,65,78)(H,66,84)(H,68,83)(H,73,79)(H,80,81)(H,85,86)(H,87,88)/t33?,34?,35?,37-,39-,52-,53-/m0/s1
• InChIKey: GOYVNMNBSGTISW-HMZHNFKGSA-N
• XLogP: 10.13
• TPSA: 394.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.72
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid?

The IUPAC name of 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid (CID 158514589) is 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid.

What is the SMILES notation for 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid?

The canonical SMILES for 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(CCC(=O)O)C(=O)O)C(=O)OC4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)CC(=O)c2nc1sc2C.

What is the InChIKey of 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid?

The InChIKey is GOYVNMNBSGTISW-HMZHNFKGSA-N. The full InChI is InChI=1S/C64H68N12O15S6/c1-30(2)37-22-43(77)49-31(3)96-60(74-49)39(23-46(78)65-4)68-54(83)41-27-92-56(70-41)36-18-19-38(58-72-45(29-95-58)76(21-9-12-33(62(85)86)15-20-48(80)81)64(89)91-35-16-13-34(14-17-35)63(87)88)67-50(36)40-26-93-59(69-40)42-28-94-61(71-42)52(53(82)32-10-7-6-8-11-32)73-47(79)24-66-55(84)51-44(25-90-5)97-57(37)75-51/h6-8,10-11,18-19,26-30,33-35,37,39,52-53,82H,9,12-17,20-25H2,1-5H3,(H,65,78)(H,66,84)(H,68,83)(H,73,79)(H,80,81)(H,85,86)(H,87,88)/t33?,34?,35?,37-,39-,52-,53-/m0/s1.

What are the key properties of 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid?

2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid has a molecular weight of 1437.72 g/mol, XLogP of 10.13, 19 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-carboxycyclohexyl)oxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-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]propyl]pentanedioic acid is sourced from PubChem (CID 158514589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).