18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

C73H138N6O23S7V — CID 161235871

About 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (PubChem CID 161235871) has the molecular formula C73H138N6O23S7V and a molecular weight of 1743.34 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• PubChem CID: 161235871
• Molecular Formula: C73H138N6O23S7V
• Molecular Weight: 1743.34 g/mol
• Exact Mass: 1741.73
• IUPAC Name: 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• SMILES: CC(=O)[C@H](CSSC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S.CC(=O)[CH-]CSSC[C@H](C)C(C)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2]
• InChI: InChI=1S/C64H109N5O21S5.C9H15O2S2.H2N.V.6H2/c1-45(41-92-94-43-47(3)64(86)91)54(72)38-49(48(4)70)44-95-93-42-46(2)60(80)68-51(27-29-59(78)79)61(81)69-52(62(82)83)23-19-20-30-65-57(75)40-90-37-34-87-32-21-22-50(71)39-89-36-35-88-33-31-66-55(73)28-26-53(63(84)85)67-56(74)24-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-58(76)77;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;/h45-47,49,51-53H,5-44H2,1-4H3,(H,65,75)(H,66,73)(H,67,74)(H,68,80)(H,69,81)(H,76,77)(H,78,79)(H,82,83)(H,84,85)(H,86,91);4,7H,5-6H2,1-3H3;1H2;;6*1H/q;2*-1;+2;;;;;;/t45-,46-,47-,49-,51-,52-,53-;7-;;;;;;;;/m00......../s1
• InChIKey: UZJAXZOYVNCFIG-VELDAUCQSA-N
• XLogP: 12.27
• TPSA: 467.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 74
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.34
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The IUPAC name of 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (CID 161235871) is 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is CC(=O)[C@H](CSSC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S.CC(=O)[CH-]CSSC[C@H](C)C(C)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2].

What is the InChIKey of 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The InChIKey is UZJAXZOYVNCFIG-VELDAUCQSA-N. The full InChI is InChI=1S/C64H109N5O21S5.C9H15O2S2.H2N.V.6H2/c1-45(41-92-94-43-47(3)64(86)91)54(72)38-49(48(4)70)44-95-93-42-46(2)60(80)68-51(27-29-59(78)79)61(81)69-52(62(82)83)23-19-20-30-65-57(75)40-90-37-34-87-32-21-22-50(71)39-89-36-35-88-33-31-66-55(73)28-26-53(63(84)85)67-56(74)24-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-58(76)77;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;/h45-47,49,51-53H,5-44H2,1-4H3,(H,65,75)(H,66,73)(H,67,74)(H,68,80)(H,69,81)(H,76,77)(H,78,79)(H,82,83)(H,84,85)(H,86,91);4,7H,5-6H2,1-3H3;1H2;;6*1H/q;2*-1;+2;;;;;;/t45-,46-,47-,49-,51-,52-,53-;7-;;;;;;;;/m00......../s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) has a molecular weight of 1743.34 g/mol, XLogP of 12.27, 74 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[5-[2-[2-[[(5S)-5-[[(2S)-2-[[(2R)-3-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is sourced from PubChem (CID 161235871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).