(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

C26H46N4O3S — CID 87525692

IUPAC(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
SMILESCC[C@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)NN
InChIInChI=1S/C26H46N4O3S/c1-8-21(6)24(28-22(7)31)26(33)29-23(25(32)30-27)17-34-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,8-10,12,14,16-17,27H2,1-7H3,(H,28,31)(H,29,33)(H,30,32)/b19-13+,20-15+/t21-,23-,24+/m0/s1
InChIKeyPQRUHMNGCZILQM-FYSVOROFSA-N
MW494.75 g/mol
LogP4.16
Rot. Bonds16

About (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

(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 (PubChem CID 87525692) has the molecular formula C26H46N4O3S and a molecular weight of 494.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87525692
Molecular FormulaC26H46N4O3S
Molecular Weight494.75 g/mol
Exact Mass494.33
IUPAC Name(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
SMILESCC[C@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)NN
InChIInChI=1S/C26H46N4O3S/c1-8-21(6)24(28-22(7)31)26(33)29-23(25(32)30-27)17-34-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,8-10,12,14,16-17,27H2,1-7H3,(H,28,31)(H,29,33)(H,30,32)/b19-13+,20-15+/t21-,23-,24+/m0/s1
InChIKeyPQRUHMNGCZILQM-FYSVOROFSA-N
XLogP4.16
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 54.16
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

2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
(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
N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
CID 75148727
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 75148595
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
(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-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368693
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87301259
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)NN.
What is the InChIKey of (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?
The InChIKey is PQRUHMNGCZILQM-FYSVOROFSA-N. The full InChI is InChI=1S/C26H46N4O3S/c1-8-21(6)24(28-22(7)31)26(33)29-23(25(32)30-27)17-34-16-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15,21,23-24H,8-10,12,14,16-17,27H2,1-7H3,(H,28,31)(H,29,33)(H,30,32)/b19-13+,20-15+/t21-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.75 g/mol, XLogP of 4.16, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87525692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).