5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
C69H99N13O28 — CID 163134513
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCCC(C)CCC=CC=CC(=O)NCC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(C(O)C(=O)O)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(O)C(=O)O)C(=O)N(C)CC(=O)OC1C
InChIInChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109)
InChIKeyHKTPJHSXELPTFT-UHFFFAOYSA-N
MW1558.61 g/mol
LogP-5.34
Rot. Bonds33
About 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 163134513) has the molecular formula C69H99N13O28 and a molecular weight of 1558.61 g/mol. Its IUPAC name is 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 163134513 |
| Molecular Formula | C69H99N13O28 |
| Molecular Weight | 1558.61 g/mol |
| Exact Mass | 1557.67 |
| IUPAC Name | 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid |
| SMILES | CCC(C)CCC=CC=CC(=O)NCC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(C(O)C(=O)O)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(O)C(=O)O)C(=O)N(C)CC(=O)OC1C |
| InChI | InChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109) |
| InChIKey | HKTPJHSXELPTFT-UHFFFAOYSA-N |
| XLogP | -5.34 |
| TPSA | 634.21 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1558.61 |
| LogP ≤ 5 | -5.34 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 163134513) is 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CCC(C)CCC=CC=CC(=O)NCC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(C(O)C(=O)O)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(O)C(=O)O)C(=O)N(C)CC(=O)OC1C.
What is the InChIKey of 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is HKTPJHSXELPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H99N13O28/c1-8-34(3)15-12-10-11-13-17-47(85)70-30-36(5)58(96)71-31-48(86)73-40(22-24-50(88)89)59(97)75-42(27-38-18-20-39(83)21-19-38)61(99)79-55-37(6)110-53(94)33-81(7)66(104)44(28-46(84)68(106)107)77-60(98)41(23-25-51(90)91)74-49(87)32-72-63(101)45-16-14-26-82(45)67(105)56(57(95)69(108)109)80-62(100)43(29-52(92)93)76-64(102)54(35(4)9-2)78-65(55)103/h10-11,13,17-21,34-37,40-46,54-57,83-84,95H,8-9,12,14-16,22-33H2,1-7H3,(H,70,85)(H,71,96)(H,72,101)(H,73,86)(H,74,87)(H,75,97)(H,76,102)(H,77,98)(H,78,103)(H,79,99)(H,80,100)(H,88,89)(H,90,91)(H,92,93)(H,106,107)(H,108,109).
What are the key properties of 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1558.61 g/mol, XLogP of -5.34, 33 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[9-butan-2-yl-22-(2-carboxyethyl)-19-(2-carboxy-2-hydroxyethyl)-3-[carboxy(hydroxy)methyl]-6-(carboxymethyl)-13,17-dimethyl-2,5,8,11,15,18,21,24,27-nonaoxo-14-oxa-1,4,7,10,17,20,23,26-octazabicyclo[26.3.0]hentriacontan-12-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-methyl-3-(8-methyldeca-2,4-dienoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163134513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163134513 — identifiers, structure, computed properties (public domain)
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