(2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate

C107H129F2N17O26S6 — CID 174104740

About (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate

(2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate (PubChem CID 174104740) has the molecular formula C107H129F2N17O26S6 and a molecular weight of 2299.70 g/mol. Its IUPAC name is (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate
• PubChem CID: 174104740
• Molecular Formula: C107H129F2N17O26S6
• Molecular Weight: 2299.70 g/mol
• Exact Mass: 2297.76
• IUPAC Name: (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/C4=[N+](CCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc43)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C107H129F2N17O26S6/c1-64-97(132)118-83(49-68-57-113-80-33-27-70(108)51-76(68)80)99(134)119-84(50-69-58-114-81-34-28-71(109)52-77(69)81)100(135)121-86(56-95(129)130)102(137)120-85(53-72-59-111-63-115-72)101(136)122-87(48-65-25-29-73(152-6)30-26-65)103(138)126-43-16-39-107(126,5)104(139)123-88(96(110)131)62-154-61-67-20-15-19-66(47-67)60-153-44-37-94(128)117-82(98(133)116-64)21-12-14-40-112-93(127)24-11-8-13-38-106(4)79-55-75(158(149,150)151)32-36-90(79)125(42-18-46-156(143,144)145)92(106)23-10-7-9-22-91-105(2,3)78-54-74(157(146,147)148)31-35-89(78)124(91)41-17-45-155(140,141)142/h7,9-10,15,19-20,22-23,25-36,47,51-52,54-55,57-59,63-64,82-88,113-114H,8,11-14,16-18,21,24,37-46,48-50,53,56,60-62H2,1-6H3,(H16-,110,111,112,115,116,117,118,119,120,121,122,123,127,128,129,130,131,132,133,134,135,136,137,139,140,141,142,143,144,145,146,147,148,149,150,151)/t64-,82+,83+,84+,85+,86+,87+,88+,106?,107+/m1/s1
• InChIKey: UGJIOKJUPHAKJK-OPLIGSGFSA-N
• XLogP: 7.53
• TPSA: 658.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate?

The IUPAC name of (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate (CID 174104740) is (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate.

What is the SMILES notation for (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate?

The canonical SMILES for (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCC3(C)/C(=C/C=C/C=C/C4=[N+](CCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc43)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate?

The InChIKey is UGJIOKJUPHAKJK-OPLIGSGFSA-N. The full InChI is InChI=1S/C107H129F2N17O26S6/c1-64-97(132)118-83(49-68-57-113-80-33-27-70(108)51-76(68)80)99(134)119-84(50-69-58-114-81-34-28-71(109)52-77(69)81)100(135)121-86(56-95(129)130)102(137)120-85(53-72-59-111-63-115-72)101(136)122-87(48-65-25-29-73(152-6)30-26-65)103(138)126-43-16-39-107(126,5)104(139)123-88(96(110)131)62-154-61-67-20-15-19-66(47-67)60-153-44-37-94(128)117-82(98(133)116-64)21-12-14-40-112-93(127)24-11-8-13-38-106(4)79-55-75(158(149,150)151)32-36-90(79)125(42-18-46-156(143,144)145)92(106)23-10-7-9-22-91-105(2,3)78-54-74(157(146,147)148)31-35-89(78)124(91)41-17-45-155(140,141)142/h7,9-10,15,19-20,22-23,25-36,47,51-52,54-55,57-59,63-64,82-88,113-114H,8,11-14,16-18,21,24,37-46,48-50,53,56,60-62H2,1-6H3,(H16-,110,111,112,115,116,117,118,119,120,121,122,123,127,128,129,130,131,132,133,134,135,136,137,139,140,141,142,143,144,145,146,147,148,149,150,151)/t64-,82+,83+,84+,85+,86+,87+,88+,106?,107+/m1/s1.

What are the key properties of (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate?

(2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate has a molecular weight of 2299.70 g/mol, XLogP of 7.53, 36 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[6-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonate is sourced from PubChem (CID 174104740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).