4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide

C22H37N3O3S — CID 146358930

IUPAC4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C=O)NC(=O)CCC(=O)NN
InChIInChI=1S/C22H37N3O3S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-29-16-20(15-26)24-21(27)11-12-22(28)25-23/h7,9,13,15,20H,5-6,8,10-12,14,16,23H2,1-4H3,(H,24,27)(H,25,28)/b18-9+,19-13+
InChIKeyBGRCYOMZDSKVGN-RPSHFMPKSA-N
MW423.62 g/mol
LogP3.59
Rot. Bonds15

About 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide

4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide (PubChem CID 146358930) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide.

Molecular Properties

Compound Name4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
PubChem CID146358930
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C=O)NC(=O)CCC(=O)NN
InChIInChI=1S/C22H37N3O3S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-29-16-20(15-26)24-21(27)11-12-22(28)25-23/h7,9,13,15,20H,5-6,8,10-12,14,16,23H2,1-4H3,(H,24,27)(H,25,28)/b18-9+,19-13+
InChIKeyBGRCYOMZDSKVGN-RPSHFMPKSA-N
XLogP3.59
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
CID 75148727
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
(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
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
CID 134568411
(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 87525905
2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
CID 143996658
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide?
The IUPAC name of 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide (CID 146358930) is 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide.
What is the SMILES notation for 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide?
The canonical SMILES for 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C=O)NC(=O)CCC(=O)NN.
What is the InChIKey of 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide?
The InChIKey is BGRCYOMZDSKVGN-RPSHFMPKSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-29-16-20(15-26)24-21(27)11-12-22(28)25-23/h7,9,13,15,20H,5-6,8,10-12,14,16,23H2,1-4H3,(H,24,27)(H,25,28)/b18-9+,19-13+.
What are the key properties of 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide?
4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide has a molecular weight of 423.62 g/mol, XLogP of 3.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide is sourced from PubChem (CID 146358930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).