1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate

C43H60N4O7S2 — CID 121372188

IUPAC1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(=O)OC(CO)CO)NC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C43H60N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-40(50)44-29-30-55-56-43(2,3)39(32-45-42(52)53-36(33-48)34-49)46-41(51)37-31-38(54-47-37)35-26-23-22-24-27-35/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,31,36,39,48-49H,4,7,10,13,16,19,25,28-30,32-34H2,1-3H3,(H,44,50)(H,45,52)(H,46,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1
InChIKeyGNCVWVTWMGKEKU-AVGSOGHISA-N
MW809.11 g/mol
LogP8.27
Rot. Bonds28

About 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate

1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate (PubChem CID 121372188) has the molecular formula C43H60N4O7S2 and a molecular weight of 809.11 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate
PubChem CID121372188
Molecular FormulaC43H60N4O7S2
Molecular Weight809.11 g/mol
Exact Mass808.39
IUPAC Name1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(=O)OC(CO)CO)NC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C43H60N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-40(50)44-29-30-55-56-43(2,3)39(32-45-42(52)53-36(33-48)34-49)46-41(51)37-31-38(54-47-37)35-26-23-22-24-27-35/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,31,36,39,48-49H,4,7,10,13,16,19,25,28-30,32-34H2,1-3H3,(H,44,50)(H,45,52)(H,46,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1
InChIKeyGNCVWVTWMGKEKU-AVGSOGHISA-N
XLogP8.27
TPSA163.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.11
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate?
The IUPAC name of 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate (CID 121372188) is 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCSSC(C)(C)[C@@H](CNC(=O)OC(CO)CO)NC(=O)c1cc(-c2ccccc2)on1.
What is the InChIKey of 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate?
The InChIKey is GNCVWVTWMGKEKU-AVGSOGHISA-N. The full InChI is InChI=1S/C43H60N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-40(50)44-29-30-55-56-43(2,3)39(32-45-42(52)53-36(33-48)34-49)46-41(51)37-31-38(54-47-37)35-26-23-22-24-27-35/h5-6,8-9,11-12,14-15,17-18,20-24,26-27,31,36,39,48-49H,4,7,10,13,16,19,25,28-30,32-34H2,1-3H3,(H,44,50)(H,45,52)(H,46,51)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-/m1/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate?
1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate has a molecular weight of 809.11 g/mol, XLogP of 8.27, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl N-[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 121372188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).