methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate

C44H76N2O6S2 — CID 126512520

IUPACmethyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C44H76N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)45-39(43(49)51-3)37-53-54-38-40(44(50)52-4)46-42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3,(H,45,47)(H,46,48)/b15-13-,16-14-,21-19-,22-20-/t39-,40-/m0/s1
InChIKeyOTIGQNIZSSDFPV-QEDXHPGKSA-N
MW793.23 g/mol
LogP11.31
Rot. Bonds37

About methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate

methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate (PubChem CID 126512520) has the molecular formula C44H76N2O6S2 and a molecular weight of 793.23 g/mol. Its IUPAC name is methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
PubChem CID126512520
Molecular FormulaC44H76N2O6S2
Molecular Weight793.23 g/mol
Exact Mass792.51
IUPAC Namemethyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C44H76N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)45-39(43(49)51-3)37-53-54-38-40(44(50)52-4)46-42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3,(H,45,47)(H,46,48)/b15-13-,16-14-,21-19-,22-20-/t39-,40-/m0/s1
InChIKeyOTIGQNIZSSDFPV-QEDXHPGKSA-N
XLogP11.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.23
LogP ≤ 511.31
H-Bond Donors ≤ 52
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 methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

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methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
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(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate (CID 126512520) is methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
The InChIKey is OTIGQNIZSSDFPV-QEDXHPGKSA-N. The full InChI is InChI=1S/C44H76N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)45-39(43(49)51-3)37-53-54-38-40(44(50)52-4)46-42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3,(H,45,47)(H,46,48)/b15-13-,16-14-,21-19-,22-20-/t39-,40-/m0/s1.
What are the key properties of methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate?
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate has a molecular weight of 793.23 g/mol, XLogP of 11.31, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate is sourced from PubChem (CID 126512520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).