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

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).