18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione

C74H125N7O23 — CID 157359880

About 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione

18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione (PubChem CID 157359880) has the molecular formula C74H125N7O23 and a molecular weight of 1480.84 g/mol. Its IUPAC name is 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione.

Molecular Properties

• Compound Name: 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione
• PubChem CID: 157359880
• Molecular Formula: C74H125N7O23
• Molecular Weight: 1480.84 g/mol
• Exact Mass: 1479.88
• IUPAC Name: 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione
• SMILES: CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1.CC[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CC[C@H](C(C)=O)[C@@H](C)O
• InChI: InChI=1S/C62H106N4O21.C12H19N3O2/c1-4-47(54(71)31-28-51(45(2)67)46(3)68)22-19-20-34-63-55(72)33-30-53(62(82)83)66-57(74)32-26-48(60(78)79)42-50(70)43-86-40-39-85-37-35-64-58(75)44-87-41-38-84-36-21-23-49(69)27-29-52(61(80)81)65-56(73)24-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-59(76)77;1-8(16)12(2,3)5-11(17)10(13)4-9-6-14-7-15-9/h45,47-48,51-53,67H,4-44H2,1-3H3,(H,63,72)(H,64,75)(H,65,73)(H,66,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83);6-7,10H,4-5,13H2,1-3H3,(H,14,15)/t45-,47+,48?,51+,52+,53+;10-/m10/s1
• InChIKey: BIMXNSPTOVWUHD-MWJWDECJSA-N
• XLogP: 7.09
• TPSA: 479.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 68
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.84
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione?

The IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione (CID 157359880) is 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione.

What is the SMILES notation for 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione?

The canonical SMILES for 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione is CC(=O)C(C)(C)CC(=O)[C@@H](N)Cc1cnc[nH]1.CC[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CC[C@H](C(C)=O)[C@@H](C)O.

What is the InChIKey of 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione?

The InChIKey is BIMXNSPTOVWUHD-MWJWDECJSA-N. The full InChI is InChI=1S/C62H106N4O21.C12H19N3O2/c1-4-47(54(71)31-28-51(45(2)67)46(3)68)22-19-20-34-63-55(72)33-30-53(62(82)83)66-57(74)32-26-48(60(78)79)42-50(70)43-86-40-39-85-37-35-64-58(75)44-87-41-38-84-36-21-23-49(69)27-29-52(61(80)81)65-56(73)24-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-59(76)77;1-8(16)12(2,3)5-11(17)10(13)4-9-6-14-7-15-9/h45,47-48,51-53,67H,4-44H2,1-3H3,(H,63,72)(H,64,75)(H,65,73)(H,66,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83);6-7,10H,4-5,13H2,1-3H3,(H,14,15)/t45-,47+,48?,51+,52+,53+;10-/m10/s1.

What are the key properties of 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione?

18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione has a molecular weight of 1480.84 g/mol, XLogP of 7.09, 68 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione is sourced from PubChem (CID 157359880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).