(2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
C102H145FN18O23S2 — CID 166612036
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)cc1)C(=O)O
InChIInChI=1S/C102H145FN18O23S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-87(124)114-79(100(138)139)35-36-86(123)107-40-43-141-45-47-143-60-89(126)108-41-44-142-46-48-144-61-90(127)110-57-69-27-25-67(26-28-69)51-80-95(133)116-81(53-72-58-109-77-34-31-73(103)54-76(72)77)96(134)118-83(56-91(128)129)98(136)117-82(55-74-59-106-65-111-74)97(135)119-84(52-68-29-32-75(122)33-30-68)99(137)121-42-20-38-102(121,3)101(140)120-85(92(105)130)64-146-63-71-22-19-21-70(50-71)62-145-49-37-88(125)113-78(23-17-18-39-104)94(132)112-66(2)93(131)115-80/h19,21-22,25-34,50,54,58-59,65-66,78-85,109,122H,4-18,20,23-24,35-49,51-53,55-57,60-64,104H2,1-3H3,(H2,105,130)(H,106,111)(H,107,123)(H,108,126)(H,110,127)(H,112,132)(H,113,125)(H,114,124)(H,115,131)(H,116,133)(H,117,136)(H,118,134)(H,119,135)(H,120,140)(H,128,129)(H,138,139)/t66-,78+,79+,80+,81+,82+,83+,84+,85+,102+/m1/s1
InChIKeyBYCVINHSHUVRLH-YQWJASGRSA-N
MW2074.52 g/mol
LogP4.69
Rot. Bonds52
About (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
(2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 166612036) has the molecular formula C102H145FN18O23S2 and a molecular weight of 2074.52 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid |
|---|---|
| PubChem CID | 166612036 |
| Molecular Formula | C102H145FN18O23S2 |
| Molecular Weight | 2074.52 g/mol |
| Exact Mass | 2073.02 |
| IUPAC Name | (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)cc1)C(=O)O |
| InChI | InChI=1S/C102H145FN18O23S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-87(124)114-79(100(138)139)35-36-86(123)107-40-43-141-45-47-143-60-89(126)108-41-44-142-46-48-144-61-90(127)110-57-69-27-25-67(26-28-69)51-80-95(133)116-81(53-72-58-109-77-34-31-73(103)54-76(72)77)96(134)118-83(56-91(128)129)98(136)117-82(55-74-59-106-65-111-74)97(135)119-84(52-68-29-32-75(122)33-30-68)99(137)121-42-20-38-102(121,3)101(140)120-85(92(105)130)64-146-63-71-22-19-21-70(50-71)62-145-49-37-88(125)113-78(23-17-18-39-104)94(132)112-66(2)93(131)115-80/h19,21-22,25-34,50,54,58-59,65-66,78-85,109,122H,4-18,20,23-24,35-49,51-53,55-57,60-64,104H2,1-3H3,(H2,105,130)(H,106,111)(H,107,123)(H,108,126)(H,110,127)(H,112,132)(H,113,125)(H,114,124)(H,115,131)(H,116,133)(H,117,136)(H,118,134)(H,119,135)(H,120,140)(H,128,129)(H,138,139)/t66-,78+,79+,80+,81+,82+,83+,84+,85+,102+/m1/s1 |
| InChIKey | BYCVINHSHUVRLH-YQWJASGRSA-N |
| XLogP | 4.69 |
| TPSA | 614.84 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2074.52 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 166612036) is (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is BYCVINHSHUVRLH-YQWJASGRSA-N. The full InChI is InChI=1S/C102H145FN18O23S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-87(124)114-79(100(138)139)35-36-86(123)107-40-43-141-45-47-143-60-89(126)108-41-44-142-46-48-144-61-90(127)110-57-69-27-25-67(26-28-69)51-80-95(133)116-81(53-72-58-109-77-34-31-73(103)54-76(72)77)96(134)118-83(56-91(128)129)98(136)117-82(55-74-59-106-65-111-74)97(135)119-84(52-68-29-32-75(122)33-30-68)99(137)121-42-20-38-102(121,3)101(140)120-85(92(105)130)64-146-63-71-22-19-21-70(50-71)62-145-49-37-88(125)113-78(23-17-18-39-104)94(132)112-66(2)93(131)115-80/h19,21-22,25-34,50,54,58-59,65-66,78-85,109,122H,4-18,20,23-24,35-49,51-53,55-57,60-64,104H2,1-3H3,(H2,105,130)(H,106,111)(H,107,123)(H,108,126)(H,110,127)(H,112,132)(H,113,125)(H,114,124)(H,115,131)(H,116,133)(H,117,136)(H,118,134)(H,119,135)(H,120,140)(H,128,129)(H,138,139)/t66-,78+,79+,80+,81+,82+,83+,84+,85+,102+/m1/s1.
What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 2074.52 g/mol, XLogP of 4.69, 52 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[2-[2-[2-[2-[2-[[4-[[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-26-yl]methyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166612036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166612036 — identifiers, structure, computed properties (public domain)
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