3-[(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]benzoic acid

C64H62N12O12S6 — CID 158482129

IUPAC3-[(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]benzoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)OC4CCC(C(=O)O)CC4)c4cccc(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
InChIInChI=1S/C64H62N12O12S6/c1-30(2)39-22-45(77)51-32(4)93-60(74-51)41(23-48(78)65-5)68-54(80)43-27-89-56(70-43)38-19-20-40(58-72-47(29-92-58)76(36-14-10-13-35(21-36)63(84)85)64(86)88-37-17-15-34(16-18-37)62(82)83)67-52(38)42-26-90-59(69-42)44-28-91-61(71-44)50(31(3)33-11-8-7-9-12-33)73-49(79)24-66-55(81)53-46(25-87-6)94-57(39)75-53/h7-14,19-21,26-31,34,37,39,41,50H,15-18,22-25H2,1-6H3,(H,65,78)(H,66,81)(H,68,80)(H,73,79)(H,82,83)(H,84,85)/t31-,34?,37?,39?,41-,50-/m0/s1
InChIKeyYWGFQIFDPSWJAF-UGJHKZDDSA-N
MW1383.67 g/mol
LogP11.88
Rot. Bonds13

About 3-[(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]benzoic acid

3-[(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]benzoic acid (PubChem CID 158482129) has the molecular formula C64H62N12O12S6 and a molecular weight of 1383.67 g/mol. Its IUPAC name is 3-[(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]benzoic acid.

Molecular Properties

Compound Name3-[(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]benzoic acid
PubChem CID158482129
Molecular FormulaC64H62N12O12S6
Molecular Weight1383.67 g/mol
Exact Mass1382.29
IUPAC Name3-[(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]benzoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)OC4CCC(C(=O)O)CC4)c4cccc(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
InChIInChI=1S/C64H62N12O12S6/c1-30(2)39-22-45(77)51-32(4)93-60(74-51)41(23-48(78)65-5)68-54(80)43-27-89-56(70-43)38-19-20-40(58-72-47(29-92-58)76(36-14-10-13-35(21-36)63(84)85)64(86)88-37-17-15-34(16-18-37)62(82)83)67-52(38)42-26-90-59(69-42)44-28-91-61(71-44)50(31(3)33-11-8-7-9-12-33)73-49(79)24-66-55(81)53-46(25-87-6)94-57(39)75-53/h7-14,19-21,26-31,34,37,39,41,50H,15-18,22-25H2,1-6H3,(H,65,78)(H,66,81)(H,68,80)(H,73,79)(H,82,83)(H,84,85)/t31-,34?,37?,39?,41-,50-/m0/s1
InChIKeyYWGFQIFDPSWJAF-UGJHKZDDSA-N
XLogP11.88
TPSA337.07 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.67
LogP ≤ 511.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 3-[(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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]benzoic acid?
The IUPAC name of 3-[(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]benzoic acid (CID 158482129) is 3-[(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]benzoic acid.
What is the SMILES notation for 3-[(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]benzoic acid?
The canonical SMILES for 3-[(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]benzoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C(=O)OC4CCC(C(=O)O)CC4)c4cccc(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 3-[(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]benzoic acid?
The InChIKey is YWGFQIFDPSWJAF-UGJHKZDDSA-N. The full InChI is InChI=1S/C64H62N12O12S6/c1-30(2)39-22-45(77)51-32(4)93-60(74-51)41(23-48(78)65-5)68-54(80)43-27-89-56(70-43)38-19-20-40(58-72-47(29-92-58)76(36-14-10-13-35(21-36)63(84)85)64(86)88-37-17-15-34(16-18-37)62(82)83)67-52(38)42-26-90-59(69-42)44-28-91-61(71-44)50(31(3)33-11-8-7-9-12-33)73-49(79)24-66-55(81)53-46(25-87-6)94-57(39)75-53/h7-14,19-21,26-31,34,37,39,41,50H,15-18,22-25H2,1-6H3,(H,65,78)(H,66,81)(H,68,80)(H,73,79)(H,82,83)(H,84,85)/t31-,34?,37?,39?,41-,50-/m0/s1.
What are the key properties of 3-[(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]benzoic acid?
3-[(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]benzoic acid has a molecular weight of 1383.67 g/mol, XLogP of 11.88, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]benzoic acid is sourced from PubChem (CID 158482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).