About 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid
1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid (PubChem CID 160950223) has the molecular formula C122H121N27O22S12
and a molecular weight of 2702.28 g/mol. Its IUPAC name is 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid.
Frequently Asked Questions
What is the IUPAC name of 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid?
The IUPAC name of 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid (CID 160950223) is 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cc(C(=O)CCC(=O)O)nc4CCCC(=O)O)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.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cc(C(=O)N5CCCC5C(=O)O)nc4CCCC(=O)O)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 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid?
The InChIKey is SVQUJQKFINSDCL-HBBMLSAESA-N. The full InChI is InChI=1S/C62H62N14O11S6.C60H59N13O11S6/c1-29(2)34-20-42(77)50-31(4)92-59(73-50)36(21-46(78)63-5)67-53(82)39-26-88-55(69-39)33-17-18-35(57-71-45(28-91-57)76-23-37(65-44(76)15-10-16-48(80)81)61(84)75-19-11-14-41(75)62(85)86)66-51(33)38-25-89-58(68-38)40-27-90-60(70-40)49(30(3)32-12-8-7-9-13-32)72-47(79)22-64-54(83)52-43(24-87-6)93-56(34)74-52;1-28(2)33-19-41(75)50-30(4)89-59(71-50)35(20-45(76)61-5)65-53(82)38-25-85-55(67-38)32-15-16-34(57-69-44(27-88-57)73-22-36(40(74)17-18-48(80)81)63-43(73)13-10-14-47(78)79)64-51(32)37-24-86-58(66-37)39-26-87-60(68-39)49(29(3)31-11-8-7-9-12-31)70-46(77)21-62-54(83)52-42(23-84-6)90-56(33)72-52/h7-9,12-13,17-18,23,25-30,34,36,41,49H,10-11,14-16,19-22,24H2,1-6H3,(H,63,78)(H,64,83)(H,67,82)(H,72,79)(H,80,81)(H,85,86);7-9,11-12,15-16,22,24-29,33,35,49H,10,13-14,17-21,23H2,1-6H3,(H,61,76)(H,62,83)(H,65,82)(H,70,77)(H,78,79)(H,80,81)/t30-,34?,36-,41?,49-;29-,33?,35-,49-/m00/s1.
What are the key properties of 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid?
1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid has a molecular weight of 2702.28 g/mol, XLogP of 19.46, 32 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carboxypropyl)-1-[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]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid;4-[2-(3-carboxypropyl)-1-[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]imidazol-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 160950223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).