20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C78H136N10O22 — CID 153066781

About 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 153066781) has the molecular formula C78H136N10O22 and a molecular weight of 1565.99 g/mol. Its IUPAC name is 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• PubChem CID: 153066781
• Molecular Formula: C78H136N10O22
• Molecular Weight: 1565.99 g/mol
• Exact Mass: 1564.98
• IUPAC Name: 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• SMILES: CCC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)NCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C78H136N10O22/c1-4-67(90)65(85-54-69(92)78(2,3)51-68(91)64(79)50-62-53-80-59-87-62)25-21-22-34-81-72(95)56-109-48-45-106-41-37-84-73(96)57-108-47-42-103-38-23-24-63(89)55-107-46-43-105-40-36-83-74(97)58-110-49-44-104-39-35-82-71(94)33-32-66(77(101)102)88-76(100)61-30-28-60(29-31-61)52-86-70(93)26-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-27-75(98)99/h53,59-61,64-66,85H,4-52,54-58,79H2,1-3H3,(H,80,87)(H,81,95)(H,82,94)(H,83,97)(H,84,96)(H,86,93)(H,88,100)(H,98,99)(H,101,102)/t60?,61?,64-,65-,66-/m0/s1
• InChIKey: VKNUBCQFSVLYSI-RBYAFHKQSA-N
• XLogP: 5.27
• TPSA: 458.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 76
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.99
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 153066781) is 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is CCC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)NCC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The InChIKey is VKNUBCQFSVLYSI-RBYAFHKQSA-N. The full InChI is InChI=1S/C78H136N10O22/c1-4-67(90)65(85-54-69(92)78(2,3)51-68(91)64(79)50-62-53-80-59-87-62)25-21-22-34-81-72(95)56-109-48-45-106-41-37-84-73(96)57-108-47-42-103-38-23-24-63(89)55-107-46-43-105-40-36-83-74(97)58-110-49-44-104-39-35-82-71(94)33-32-66(77(101)102)88-76(100)61-30-28-60(29-31-61)52-86-70(93)26-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-27-75(98)99/h53,59-61,64-66,85H,4-52,54-58,79H2,1-3H3,(H,80,87)(H,81,95)(H,82,94)(H,83,97)(H,84,96)(H,86,93)(H,88,100)(H,98,99)(H,101,102)/t60?,61?,64-,65-,66-/m0/s1.

What are the key properties of 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 1565.99 g/mol, XLogP of 5.27, 76 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 153066781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).