4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid

C62H64N12O11S6 — CID 157215553

About 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid

4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 157215553) has the molecular formula C62H64N12O11S6 and a molecular weight of 1345.67 g/mol. Its IUPAC name is 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 157215553
• Molecular Formula: C62H64N12O11S6
• Molecular Weight: 1345.67 g/mol
• Exact Mass: 1344.31
• IUPAC Name: 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)C4CCC(C(=O)O)CC4)C4CC(C(=O)O)C4)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/C62H64N12O11S6/c1-28(2)37-20-43(75)49-30(4)90-58(72-49)39(21-46(76)63-5)66-52(78)41-25-86-54(68-41)36-16-17-38(56-70-45(27-89-56)74(35-18-34(19-35)62(83)84)60(80)32-12-14-33(15-13-32)61(81)82)65-50(36)40-24-87-57(67-40)42-26-88-59(69-42)48(29(3)31-10-8-7-9-11-31)71-47(77)22-64-53(79)51-44(23-85-6)91-55(37)73-51/h7-11,16-17,24-29,32-35,37,39,48H,12-15,18-23H2,1-6H3,(H,63,76)(H,64,79)(H,66,78)(H,71,77)(H,81,82)(H,83,84)/t29-,32?,33?,34?,35?,37?,39-,48-/m0/s1
• InChIKey: NNNJNTOXBRGUGA-CFEYICAJSA-N
• XLogP: 10.35
• TPSA: 327.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.67
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid (CID 157215553) is 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)C4CCC(C(=O)O)CC4)C4CC(C(=O)O)C4)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 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is NNNJNTOXBRGUGA-CFEYICAJSA-N. The full InChI is InChI=1S/C62H64N12O11S6/c1-28(2)37-20-43(75)49-30(4)90-58(72-49)39(21-46(76)63-5)66-52(78)41-25-86-54(68-41)36-16-17-38(56-70-45(27-89-56)74(35-18-34(19-35)62(83)84)60(80)32-12-14-33(15-13-32)61(81)82)65-50(36)40-24-87-57(67-40)42-26-88-59(69-42)48(29(3)31-10-8-7-9-11-31)71-47(77)22-64-53(79)51-44(23-85-6)91-55(37)73-51/h7-11,16-17,24-29,32-35,37,39,48H,12-15,18-23H2,1-6H3,(H,63,76)(H,64,79)(H,66,78)(H,71,77)(H,81,82)(H,83,84)/t29-,32?,33?,34?,35?,37?,39-,48-/m0/s1.

What are the key properties of 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid?

4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 1345.67 g/mol, XLogP of 10.35, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carboxycyclobutyl)-[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]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157215553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).