(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid

C86H156N2O10 — CID 88505323

IUPAC(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)[C@@H](CC(=O)O)C(=O)OC(=O)CCCCC(=O)OC(=O)[C@H](CC(=O)O)N(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C86H156N2O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-87(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79(77-81(89)90)85(95)97-83(93)71-65-66-72-84(94)98-86(96)80(78-82(91)92)88(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,79-80H,5-32,41-78H2,1-4H3,(H,89,90)(H,91,92)/b37-33-,38-34-,39-35-,40-36-/t79-,80-/m0/s1
InChIKeyJNXHMUUQXFFDLC-XCVVOBKTSA-N
MW1378.20 g/mol
LogP25.13
Rot. Bonds77

About (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid

(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid (PubChem CID 88505323) has the molecular formula C86H156N2O10 and a molecular weight of 1378.20 g/mol. Its IUPAC name is (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid
PubChem CID88505323
Molecular FormulaC86H156N2O10
Molecular Weight1378.20 g/mol
Exact Mass1377.18
IUPAC Name(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)[C@@H](CC(=O)O)C(=O)OC(=O)CCCCC(=O)OC(=O)[C@H](CC(=O)O)N(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C86H156N2O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-87(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79(77-81(89)90)85(95)97-83(93)71-65-66-72-84(94)98-86(96)80(78-82(91)92)88(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,79-80H,5-32,41-78H2,1-4H3,(H,89,90)(H,91,92)/b37-33-,38-34-,39-35-,40-36-/t79-,80-/m0/s1
InChIKeyJNXHMUUQXFFDLC-XCVVOBKTSA-N
XLogP25.13
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds77
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.20
LogP ≤ 525.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
CID 87686362
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
2-bromopropanoyl octadec-9-enoate
CID 173459100
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
CID 168953345
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid (CID 88505323) is (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)[C@@H](CC(=O)O)C(=O)OC(=O)CCCCC(=O)OC(=O)[C@H](CC(=O)O)N(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The InChIKey is JNXHMUUQXFFDLC-XCVVOBKTSA-N. The full InChI is InChI=1S/C86H156N2O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-87(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)79(77-81(89)90)85(95)97-83(93)71-65-66-72-84(94)98-86(96)80(78-82(91)92)88(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,79-80H,5-32,41-78H2,1-4H3,(H,89,90)(H,91,92)/b37-33-,38-34-,39-35-,40-36-/t79-,80-/m0/s1.
What are the key properties of (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid?
(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid has a molecular weight of 1378.20 g/mol, XLogP of 25.13, 77 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 88505323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).