20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C102H185N12O29P — CID 163530313

About 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 163530313) has the molecular formula C102H185N12O29P and a molecular weight of 2074.63 g/mol. Its IUPAC name is 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• PubChem CID: 163530313
• Molecular Formula: C102H185N12O29P
• Molecular Weight: 2074.63 g/mol
• Exact Mass: 2073.31
• IUPAC Name: 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCN[C@@H](O)COCCOCCNC(=O)CC[C@H](NC(=O)C2CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC2)C(=O)O)C(=O)NCCCC[C@H](NP)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C102H185N12O29P/c115-87(39-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-41-95(123)124)109-73-79-43-47-81(48-44-79)97(127)112-84(100(130)131)51-53-89(117)104-57-61-136-65-70-141-76-92(120)106-59-63-138-67-69-140-75-91(119)103-55-35-33-37-83(99(129)108-56-36-34-38-86(114-144)102(134)135)111-94(122)78-143-72-68-139-64-60-107-93(121)77-142-71-66-137-62-58-105-90(118)54-52-85(101(132)133)113-98(128)82-49-45-80(46-50-82)74-110-88(116)40-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-42-96(125)126/h79-86,93,107,114,121H,1-78,144H2,(H,103,119)(H,104,117)(H,105,118)(H,106,120)(H,108,129)(H,109,115)(H,110,116)(H,111,122)(H,112,127)(H,113,128)(H,123,124)(H,125,126)(H,130,131)(H,132,133)(H,134,135)/t79?,80?,81?,82?,83-,84-,85-,86-,93-/m0/s1
• InChIKey: DSKSPFWCXGMPOX-MHMCPZGDSA-N
• XLogP: 9.02
• TPSA: 595.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 101
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2074.63
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 163530313) is 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCN[C@@H](O)COCCOCCNC(=O)CC[C@H](NC(=O)C2CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC2)C(=O)O)C(=O)NCCCC[C@H](NP)C(=O)O)C(=O)O)CC1.

What is the InChIKey of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The InChIKey is DSKSPFWCXGMPOX-MHMCPZGDSA-N. The full InChI is InChI=1S/C102H185N12O29P/c115-87(39-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-41-95(123)124)109-73-79-43-47-81(48-44-79)97(127)112-84(100(130)131)51-53-89(117)104-57-61-136-65-70-141-76-92(120)106-59-63-138-67-69-140-75-91(119)103-55-35-33-37-83(99(129)108-56-36-34-38-86(114-144)102(134)135)111-94(122)78-143-72-68-139-64-60-107-93(121)77-142-71-66-137-62-58-105-90(118)54-52-85(101(132)133)113-98(128)82-49-45-80(46-50-82)74-110-88(116)40-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-42-96(125)126/h79-86,93,107,114,121H,1-78,144H2,(H,103,119)(H,104,117)(H,105,118)(H,106,120)(H,108,129)(H,109,115)(H,110,116)(H,111,122)(H,112,127)(H,113,128)(H,123,124)(H,125,126)(H,130,131)(H,132,133)(H,134,135)/t79?,80?,81?,82?,83-,84-,85-,86-,93-/m0/s1.

What are the key properties of 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 2074.63 g/mol, XLogP of 9.02, 101 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 163530313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).