3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid

C64H62N12O12S6 — CID 153100962

IUPAC3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4cccc(C(=O)O)c4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C64H62N12O12S6/c1-30(2)38-21-44(77)49-31(3)93-60(74-49)40(22-47(78)65-4)68-54(81)42-27-89-56(70-42)37-18-19-39(58-72-46(29-92-58)76(24-32-10-9-13-36(20-32)64(86)87)62(83)34-14-16-35(17-15-34)63(84)85)67-50(37)41-26-90-59(69-41)43-28-91-61(71-43)52(53(80)33-11-7-6-8-12-33)73-48(79)23-66-55(82)51-45(25-88-5)94-57(38)75-51/h6-13,18-20,26-30,34-35,38,40,52-53,80H,14-17,21-25H2,1-5H3,(H,65,78)(H,66,82)(H,68,81)(H,73,79)(H,84,85)(H,86,87)/t34?,35?,38?,40-,52-,53-/m0/s1
InChIKeyVRBGDGIEWDRUAL-BVVZHSMOSA-N
MW1383.67 g/mol
LogP10.32
Rot. Bonds14

About 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid

3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid (PubChem CID 153100962) has the molecular formula C64H62N12O12S6 and a molecular weight of 1383.67 g/mol. Its IUPAC name is 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid
PubChem CID153100962
Molecular FormulaC64H62N12O12S6
Molecular Weight1383.67 g/mol
Exact Mass1382.29
IUPAC Name3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4cccc(C(=O)O)c4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C64H62N12O12S6/c1-30(2)38-21-44(77)49-31(3)93-60(74-49)40(22-47(78)65-4)68-54(81)42-27-89-56(70-42)37-18-19-39(58-72-46(29-92-58)76(24-32-10-9-13-36(20-32)64(86)87)62(83)34-14-16-35(17-15-34)63(84)85)67-50(37)41-26-90-59(69-41)43-28-91-61(71-43)52(53(80)33-11-7-6-8-12-33)73-48(79)23-66-55(82)51-45(25-88-5)94-57(38)75-51/h6-13,18-20,26-30,34-35,38,40,52-53,80H,14-17,21-25H2,1-5H3,(H,65,78)(H,66,82)(H,68,81)(H,73,79)(H,84,85)(H,86,87)/t34?,35?,38?,40-,52-,53-/m0/s1
InChIKeyVRBGDGIEWDRUAL-BVVZHSMOSA-N
XLogP10.32
TPSA348.07 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.67
LogP ≤ 510.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid?
The IUPAC name of 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid (CID 153100962) is 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(Cc4cccc(C(=O)O)c4)C(=O)C4CCC(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.
What is the InChIKey of 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid?
The InChIKey is VRBGDGIEWDRUAL-BVVZHSMOSA-N. The full InChI is InChI=1S/C64H62N12O12S6/c1-30(2)38-21-44(77)49-31(3)93-60(74-49)40(22-47(78)65-4)68-54(81)42-27-89-56(70-42)37-18-19-39(58-72-46(29-92-58)76(24-32-10-9-13-36(20-32)64(86)87)62(83)34-14-16-35(17-15-34)63(84)85)67-50(37)41-26-90-59(69-41)43-28-91-61(71-43)52(53(80)33-11-7-6-8-12-33)73-48(79)23-66-55(82)51-45(25-88-5)94-57(38)75-51/h6-13,18-20,26-30,34-35,38,40,52-53,80H,14-17,21-25H2,1-5H3,(H,65,78)(H,66,82)(H,68,81)(H,73,79)(H,84,85)(H,86,87)/t34?,35?,38?,40-,52-,53-/m0/s1.
What are the key properties of 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid?
3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid has a molecular weight of 1383.67 g/mol, XLogP of 10.32, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-carboxycyclohexanecarbonyl)-[2-[(18S,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]methyl]benzoic acid is sourced from PubChem (CID 153100962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).