[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C53H83N3O6S2 — CID 76901564

IUPAC[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C53H83N3O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(57)54-43-45-63-64-46-44-55-49(58)41-42-56-52(61)51(60)53(3,4)47-62-50(59)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,51,60H,5-6,11-12,17-18,23-24,29-30,35-47H2,1-4H3,(H,54,57)(H,55,58)(H,56,61)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32+/t51-/m0/s1
InChIKeyLZGKVCOPSTZFEN-ZTVZQULQSA-N
MW922.40 g/mol
LogP11.88
Rot. Bonds40

About [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 76901564) has the molecular formula C53H83N3O6S2 and a molecular weight of 922.40 g/mol. Its IUPAC name is [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID76901564
Molecular FormulaC53H83N3O6S2
Molecular Weight922.40 g/mol
Exact Mass921.57
IUPAC Name[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C53H83N3O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(57)54-43-45-63-64-46-44-55-49(58)41-42-56-52(61)51(60)53(3,4)47-62-50(59)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,51,60H,5-6,11-12,17-18,23-24,29-30,35-47H2,1-4H3,(H,54,57)(H,55,58)(H,56,61)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32+/t51-/m0/s1
InChIKeyLZGKVCOPSTZFEN-ZTVZQULQSA-N
XLogP11.88
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.40
LogP ≤ 511.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 76901564) is [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is LZGKVCOPSTZFEN-ZTVZQULQSA-N. The full InChI is InChI=1S/C53H83N3O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(57)54-43-45-63-64-46-44-55-49(58)41-42-56-52(61)51(60)53(3,4)47-62-50(59)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,51,60H,5-6,11-12,17-18,23-24,29-30,35-47H2,1-4H3,(H,54,57)(H,55,58)(H,56,61)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32+/t51-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 922.40 g/mol, XLogP of 11.88, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-4-[[3-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 76901564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).