5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid

C64H63N13O12S6 — CID 158551505

IUPAC5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ccc(C(=O)O)nc4)C(=O)OC4CCC(C(=O)O)CC4)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
InChIInChI=1S/C64H63N13O12S6/c1-30(2)38-20-45(78)51-32(4)94-60(75-51)41(21-48(79)65-5)69-54(81)43-27-90-56(71-43)37-17-19-39(58-73-47(29-93-58)77(24-33-12-18-40(63(85)86)66-22-33)64(87)89-36-15-13-35(14-16-36)62(83)84)68-52(37)42-26-91-59(70-42)44-28-92-61(72-44)50(31(3)34-10-8-7-9-11-34)74-49(80)23-67-55(82)53-46(25-88-6)95-57(38)76-53/h7-12,17-19,22,26-31,35-36,38,41,50H,13-16,20-21,23-25H2,1-6H3,(H,65,79)(H,67,82)(H,69,81)(H,74,80)(H,83,84)(H,85,86)/t31-,35?,36?,38?,41-,50-/m0/s1
InChIKeyKMLOZLJOPFCHPX-ZANOEAFWSA-N
MW1398.69 g/mol
LogP11.15
Rot. Bonds14

About 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid

5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid (PubChem CID 158551505) has the molecular formula C64H63N13O12S6 and a molecular weight of 1398.69 g/mol. Its IUPAC name is 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid
PubChem CID158551505
Molecular FormulaC64H63N13O12S6
Molecular Weight1398.69 g/mol
Exact Mass1397.30
IUPAC Name5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ccc(C(=O)O)nc4)C(=O)OC4CCC(C(=O)O)CC4)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
InChIInChI=1S/C64H63N13O12S6/c1-30(2)38-20-45(78)51-32(4)94-60(75-51)41(21-48(79)65-5)69-54(81)43-27-90-56(71-43)37-17-19-39(58-73-47(29-93-58)77(24-33-12-18-40(63(85)86)66-22-33)64(87)89-36-15-13-35(14-16-36)62(83)84)68-52(37)42-26-91-59(70-42)44-28-92-61(72-44)50(31(3)34-10-8-7-9-11-34)74-49(80)23-67-55(82)53-46(25-88-6)95-57(38)76-53/h7-12,17-19,22,26-31,35-36,38,41,50H,13-16,20-21,23-25H2,1-6H3,(H,65,79)(H,67,82)(H,69,81)(H,74,80)(H,83,84)(H,85,86)/t31-,35?,36?,38?,41-,50-/m0/s1
InChIKeyKMLOZLJOPFCHPX-ZANOEAFWSA-N
XLogP11.15
TPSA349.96 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001398.69
LogP ≤ 511.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid (CID 158551505) is 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4ccc(C(=O)O)nc4)C(=O)OC4CCC(C(=O)O)CC4)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-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid?
The InChIKey is KMLOZLJOPFCHPX-ZANOEAFWSA-N. The full InChI is InChI=1S/C64H63N13O12S6/c1-30(2)38-20-45(78)51-32(4)94-60(75-51)41(21-48(79)65-5)69-54(81)43-27-90-56(71-43)37-17-19-39(58-73-47(29-93-58)77(24-33-12-18-40(63(85)86)66-22-33)64(87)89-36-15-13-35(14-16-36)62(83)84)68-52(37)42-26-91-59(70-42)44-28-92-61(72-44)50(31(3)34-10-8-7-9-11-34)74-49(80)23-67-55(82)53-46(25-88-6)95-57(38)76-53/h7-12,17-19,22,26-31,35-36,38,41,50H,13-16,20-21,23-25H2,1-6H3,(H,65,79)(H,67,82)(H,69,81)(H,74,80)(H,83,84)(H,85,86)/t31-,35?,36?,38?,41-,50-/m0/s1.
What are the key properties of 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid?
5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid has a molecular weight of 1398.69 g/mol, XLogP of 11.15, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-carboxycyclohexyl)oxycarbonyl-[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]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).