N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide

C22H38N4O3S — CID 75148727

IUPACN'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCC(N)=O)C(=O)NN
InChIInChI=1S/C22H38N4O3S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-30-15-19(22(29)26-24)25-21(28)12-11-20(23)27/h7,9,13,19H,5-6,8,10-12,14-15,24H2,1-4H3,(H2,23,27)(H,25,28)(H,26,29)
InChIKeyJRPIHXTVMIUQRW-UHFFFAOYSA-N
MW438.64 g/mol
LogP2.88
Rot. Bonds15

About N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide

N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide (PubChem CID 75148727) has the molecular formula C22H38N4O3S and a molecular weight of 438.64 g/mol. Its IUPAC name is N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
PubChem CID75148727
Molecular FormulaC22H38N4O3S
Molecular Weight438.64 g/mol
Exact Mass438.27
IUPAC NameN'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCC(N)=O)C(=O)NN
InChIInChI=1S/C22H38N4O3S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-30-15-19(22(29)26-24)25-21(28)12-11-20(23)27/h7,9,13,19H,5-6,8,10-12,14-15,24H2,1-4H3,(H2,23,27)(H,25,28)(H,26,29)
InChIKeyJRPIHXTVMIUQRW-UHFFFAOYSA-N
XLogP2.88
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(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
(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
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
(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-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
CID 146358930
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
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
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665

Frequently Asked Questions

What is the IUPAC name of N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide?
The IUPAC name of N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide (CID 75148727) is N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide.
What is the SMILES notation for N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide?
The canonical SMILES for N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide is CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCC(N)=O)C(=O)NN.
What is the InChIKey of N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide?
The InChIKey is JRPIHXTVMIUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-30-15-19(22(29)26-24)25-21(28)12-11-20(23)27/h7,9,13,19H,5-6,8,10-12,14-15,24H2,1-4H3,(H2,23,27)(H,25,28)(H,26,29).
What are the key properties of N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide?
N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide has a molecular weight of 438.64 g/mol, XLogP of 2.88, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide is sourced from PubChem (CID 75148727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).