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

C33H55N3O5S2 — CID 90131087

IUPAC[(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,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)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN
InChIInChI=1S/C33H55N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)41-28-33(2,3)31(39)32(40)36-24-22-29(37)35-25-27-43-42-26-23-34/h5-6,8-9,11-12,14-15,17-18,31,39H,4,7,10,13,16,19-28,34H2,1-3H3,(H,35,37)(H,36,40)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-/m0/s1
InChIKeyBOLFMMIBTOFQDB-PNEIDDTQSA-N
MW637.95 g/mol
LogP5.80
Rot. Bonds26

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

[(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90131087) has the molecular formula C33H55N3O5S2 and a molecular weight of 637.95 g/mol. Its IUPAC name is [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
PubChem CID90131087
Molecular FormulaC33H55N3O5S2
Molecular Weight637.95 g/mol
Exact Mass637.36
IUPAC Name[(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,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)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN
InChIInChI=1S/C33H55N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)41-28-33(2,3)31(39)32(40)36-24-22-29(37)35-25-27-43-42-26-23-34/h5-6,8-9,11-12,14-15,17-18,31,39H,4,7,10,13,16,19-28,34H2,1-3H3,(H,35,37)(H,36,40)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-/m0/s1
InChIKeyBOLFMMIBTOFQDB-PNEIDDTQSA-N
XLogP5.80
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.95
LogP ≤ 55.80
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90131087) is [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,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)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCN.
What is the InChIKey of [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is BOLFMMIBTOFQDB-PNEIDDTQSA-N. The full InChI is InChI=1S/C33H55N3O5S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(38)41-28-33(2,3)31(39)32(40)36-24-22-29(37)35-25-27-43-42-26-23-34/h5-6,8-9,11-12,14-15,17-18,31,39H,4,7,10,13,16,19-28,34H2,1-3H3,(H,35,37)(H,36,40)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-/m0/s1.
What are the key properties of [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?
[(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 637.95 g/mol, XLogP of 5.80, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90131087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).