18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide

C66H118N10O22 — CID 159468363

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide (PubChem CID 159468363) has the molecular formula C66H118N10O22 and a molecular weight of 1403.72 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide
• PubChem CID: 159468363
• Molecular Formula: C66H118N10O22
• Molecular Weight: 1403.72 g/mol
• Exact Mass: 1402.84
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide
• SMILES: CC(=O)[C@H](CCCNCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](N)Cc1cnc[nH]1.CC[C@@H](CO)C(N)=O
• InChI: InChI=1S/C61H107N9O20.C5H11NO2/c1-48(71)49(39-54(73)52(62)40-50-41-64-47-69-50)17-16-22-63-42-51(72)43-87-35-31-84-28-24-66-57(76)45-89-37-33-86-30-26-68-59(78)46-90-38-34-85-29-25-67-58(77)44-88-36-32-83-27-23-65-55(74)21-20-53(61(81)82)70-56(75)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-60(79)80;1-2-4(3-7)5(6)8/h41,47,49,52-53,63H,2-40,42-46,62H2,1H3,(H,64,69)(H,65,74)(H,66,76)(H,67,77)(H,68,78)(H,70,75)(H,79,80)(H,81,82);4,7H,2-3H2,1H3,(H2,6,8)/t49-,52+,53+;4-/m10/s1
• InChIKey: LVMCAFUEEBRGBI-ZWDHFXHXSA-N
• XLogP: 1.15
• TPSA: 475.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 69
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.72
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	12
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 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide (CID 159468363) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide is CC(=O)[C@H](CCCNCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](N)Cc1cnc[nH]1.CC[C@@H](CO)C(N)=O.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide?

The InChIKey is LVMCAFUEEBRGBI-ZWDHFXHXSA-N. The full InChI is InChI=1S/C61H107N9O20.C5H11NO2/c1-48(71)49(39-54(73)52(62)40-50-41-64-47-69-50)17-16-22-63-42-51(72)43-87-35-31-84-28-24-66-57(76)45-89-37-33-86-30-26-68-59(78)46-90-38-34-85-29-25-67-58(77)44-88-36-32-83-27-23-65-55(74)21-20-53(61(81)82)70-56(75)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-60(79)80;1-2-4(3-7)5(6)8/h41,47,49,52-53,63H,2-40,42-46,62H2,1H3,(H,64,69)(H,65,74)(H,66,76)(H,67,77)(H,68,78)(H,70,75)(H,79,80)(H,81,82);4,7H,2-3H2,1H3,(H2,6,8)/t49-,52+,53+;4-/m10/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide has a molecular weight of 1403.72 g/mol, XLogP of 1.15, 69 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(4R,7S)-4-acetyl-7-amino-8-(1H-imidazol-5-yl)-6-oxooctyl]amino]-2-oxopropoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(hydroxymethyl)butanamide is sourced from PubChem (CID 159468363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).