N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide

C22H37N3O3S — CID 90697724

IUPACN-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
SMILESCC(=O)NNC(=O)[C@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C22H37N3O3S/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-29-15-21(23-19(5)26)22(28)25-24-20(6)27/h9,11,13,21H,7-8,10,12,14-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyRORCUPPXYWQTSY-NRFANRHFSA-N
MW423.62 g/mol
LogP3.81
Rot. Bonds12

About N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide

N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide (PubChem CID 90697724) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
PubChem CID90697724
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
SMILESCC(=O)NNC(=O)[C@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C22H37N3O3S/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-29-15-21(23-19(5)26)22(28)25-24-20(6)27/h9,11,13,21H,7-8,10,12,14-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyRORCUPPXYWQTSY-NRFANRHFSA-N
XLogP3.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
(2R,3S)-2-acetamido-N-[(2R)-1-hydrazinyl-1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylpentanamide
CID 87525692
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
CID 75148727
2-(2-acetamidohexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143996642
(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 87839002

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide (CID 90697724) is N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide is CC(=O)NNC(=O)[C@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O.
What is the InChIKey of N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide?
The InChIKey is RORCUPPXYWQTSY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-29-15-21(23-19(5)26)22(28)25-24-20(6)27/h9,11,13,21H,7-8,10,12,14-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide?
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide has a molecular weight of 423.62 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide is sourced from PubChem (CID 90697724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).