(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide

C28H50N4O2S — CID 93488701

IUPAC(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide
SMILESC=CCCCCCCCC/C=N/NC(=O)[C@H](C)S[C@@H](C)C(=O)N/N=C/CCCCCCCCC=C
InChIInChI=1S/C28H50N4O2S/c1-5-7-9-11-13-15-17-19-21-23-29-31-27(33)25(3)35-26(4)28(34)32-30-24-22-20-18-16-14-12-10-8-6-2/h5-6,23-26H,1-2,7-22H2,3-4H3,(H,31,33)(H,32,34)/b29-23+,30-24+/t25-,26-/m0/s1
InChIKeyHVFCKNMMWXWNFZ-MCMJRYKXSA-N
MW506.80 g/mol
LogP7.31
Rot. Bonds24

About (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide

(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide (PubChem CID 93488701) has the molecular formula C28H50N4O2S and a molecular weight of 506.80 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide
PubChem CID93488701
Molecular FormulaC28H50N4O2S
Molecular Weight506.80 g/mol
Exact Mass506.37
IUPAC Name(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide
SMILESC=CCCCCCCCC/C=N/NC(=O)[C@H](C)S[C@@H](C)C(=O)N/N=C/CCCCCCCCC=C
InChIInChI=1S/C28H50N4O2S/c1-5-7-9-11-13-15-17-19-21-23-29-31-27(33)25(3)35-26(4)28(34)32-30-24-22-20-18-16-14-12-10-8-6-2/h5-6,23-26H,1-2,7-22H2,3-4H3,(H,31,33)(H,32,34)/b29-23+,30-24+/t25-,26-/m0/s1
InChIKeyHVFCKNMMWXWNFZ-MCMJRYKXSA-N
XLogP7.31
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-dec-9-enylidenehydroxylamine
CID 175541628
oct-7-enyl 2-methylpropanoate
CID 87633860
N-[(E)-3-aminopropylideneamino]-2-methylpropanamide;ethane
CID 142936000
non-8-en-2-ylcarbamic acid
CID 175945835
methyl N-(hexylideneamino)carbamate
CID 139895363
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963
methyl (2R)-2-methylnon-8-enoate
CID 58289580
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
(2R)-2-methylnon-8-enoic acid
CID 129385535
N-hept-6-enylidenehydroxylamine
CID 153435939
3-(hept-6-enylamino)-N-propan-2-ylpropanamide
CID 107007090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide?
The IUPAC name of (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide (CID 93488701) is (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide.
What is the SMILES notation for (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide?
The canonical SMILES for (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide is C=CCCCCCCCC/C=N/NC(=O)[C@H](C)S[C@@H](C)C(=O)N/N=C/CCCCCCCCC=C.
What is the InChIKey of (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide?
The InChIKey is HVFCKNMMWXWNFZ-MCMJRYKXSA-N. The full InChI is InChI=1S/C28H50N4O2S/c1-5-7-9-11-13-15-17-19-21-23-29-31-27(33)25(3)35-26(4)28(34)32-30-24-22-20-18-16-14-12-10-8-6-2/h5-6,23-26H,1-2,7-22H2,3-4H3,(H,31,33)(H,32,34)/b29-23+,30-24+/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide?
(2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide has a molecular weight of 506.80 g/mol, XLogP of 7.31, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-oxo-1-[(2E)-2-undec-10-enylidenehydrazinyl]propan-2-yl]sulfanyl-N-[(E)-undec-10-enylideneamino]propanamide is sourced from PubChem (CID 93488701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).