(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one

C49H91N3O3 — CID 123377526

IUPAC(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCC=CCC=CCCCCCCCCCCOCC1CN(C(=O)[C@@H](N)CN)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H91N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-54-44-46-42-52(49(53)48(51)41-50)43-47(46)45-55-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-48H,3-10,15-16,21-45,50-51H2,1-2H3/t46-,47?,48-/m0/s1
InChIKeyIIEQUPIQIMSWKV-BRBIMNQLSA-N
MW770.28 g/mol
LogP12.57
Rot. Bonds40

About (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 123377526) has the molecular formula C49H91N3O3 and a molecular weight of 770.28 g/mol. Its IUPAC name is (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID123377526
Molecular FormulaC49H91N3O3
Molecular Weight770.28 g/mol
Exact Mass769.71
IUPAC Name(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCCCCC=CCC=CCCCCCCCCCCOCC1CN(C(=O)[C@@H](N)CN)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C49H91N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-54-44-46-42-52(49(53)48(51)41-50)43-47(46)45-55-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-48H,3-10,15-16,21-45,50-51H2,1-2H3/t46-,47?,48-/m0/s1
InChIKeyIIEQUPIQIMSWKV-BRBIMNQLSA-N
XLogP12.57
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.28
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-1-[(3S,4S)-3,4-bis[[(E)-octadec-9-enoxy]methyl]pyrrolidin-1-yl]hexan-1-one
CID 54674861
(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
CID 123627919
2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-amine
CID 140829721
3-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-1-one
CID 123578353
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(3S,4S)-1-(6-aminohexanoyl)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 134350287

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one (CID 123377526) is (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one is CCCCCC=CCC=CCCCCCCCCCCOCC1CN(C(=O)[C@@H](N)CN)C[C@H]1COCCCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IIEQUPIQIMSWKV-BRBIMNQLSA-N. The full InChI is InChI=1S/C49H91N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-54-44-46-42-52(49(53)48(51)41-50)43-47(46)45-55-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-48H,3-10,15-16,21-45,50-51H2,1-2H3/t46-,47?,48-/m0/s1.
What are the key properties of (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 770.28 g/mol, XLogP of 12.57, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123377526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).