20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

C72H126N16O23 — CID 59149275

About 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (PubChem CID 59149275) has the molecular formula C72H126N16O23 and a molecular weight of 1583.89 g/mol. Its IUPAC name is 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• PubChem CID: 59149275
• Molecular Formula: C72H126N16O23
• Molecular Weight: 1583.89 g/mol
• Exact Mass: 1582.92
• IUPAC Name: 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
• SMILES: CCCC[C@H](NC(=O)CN(CCN(C)C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O
• InChI: InChI=1S/C72H126N16O23/c1-5-6-23-52(50(2)92)80-63(97)43-88(33-32-87(3)4)72(107)55(40-51-41-75-49-79-51)84-67(102)53(26-28-59(73)93)83-70(105)57(45-90)86-71(106)58(46-91)85-68(103)54(27-29-60(74)94)82-69(104)56(44-89)81-62(96)42-78-65(99)48-111-39-37-109-35-31-77-64(98)47-110-38-36-108-34-30-76-61(95)24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-66(100)101/h41,49,52-58,89-91H,5-40,42-48H2,1-4H3,(H2,73,93)(H2,74,94)(H,75,79)(H,76,95)(H,77,98)(H,78,99)(H,80,97)(H,81,96)(H,82,104)(H,83,105)(H,84,102)(H,85,103)(H,86,106)(H,100,101)/t52-,53-,54-,55-,56+,57-,58-/m0/s1
• InChIKey: LQRDHBNYERYCEE-ADWINRPMSA-N
• XLogP: -3.46
• TPSA: 581.39 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 70
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.89
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (CID 59149275) is 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is CCCC[C@H](NC(=O)CN(CCN(C)C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O.

What is the InChIKey of 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

The InChIKey is LQRDHBNYERYCEE-ADWINRPMSA-N. The full InChI is InChI=1S/C72H126N16O23/c1-5-6-23-52(50(2)92)80-63(97)43-88(33-32-87(3)4)72(107)55(40-51-41-75-49-79-51)84-67(102)53(26-28-59(73)93)83-70(105)57(45-90)86-71(106)58(46-91)85-68(103)54(27-29-60(74)94)82-69(104)56(44-89)81-62(96)42-78-65(99)48-111-39-37-109-35-31-77-64(98)47-110-38-36-108-34-30-76-61(95)24-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-25-66(100)101/h41,49,52-58,89-91H,5-40,42-48H2,1-4H3,(H2,73,93)(H2,74,94)(H,75,79)(H,76,95)(H,77,98)(H,78,99)(H,80,97)(H,81,96)(H,82,104)(H,83,105)(H,84,102)(H,85,103)(H,86,106)(H,100,101)/t52-,53-,54-,55-,56+,57-,58-/m0/s1.

What are the key properties of 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?

20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid has a molecular weight of 1583.89 g/mol, XLogP of -3.46, 70 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[2-[2-[2-[2-[2-[2-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[2-(dimethylamino)ethyl-[2-oxo-2-[[(3S)-2-oxoheptan-3-yl]amino]ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 59149275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).