2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide

C24H41N3O3S — CID 143996658

IUPAC2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)NC(=O)CCC(NC=O)C(N)=O
InChIInChI=1S/C24H41N3O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-31-16-21(5)27-23(29)13-12-22(24(25)30)26-17-28/h8,10,14,17,21-22H,6-7,9,11-13,15-16H2,1-5H3,(H2,25,30)(H,26,28)(H,27,29)/b19-10+,20-14+
InChIKeyIDXSRCJRWYJEFN-GNUCVDFRSA-N
MW451.68 g/mol
LogP4.02
Rot. Bonds17

About 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide

2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide (PubChem CID 143996658) has the molecular formula C24H41N3O3S and a molecular weight of 451.68 g/mol. Its IUPAC name is 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
PubChem CID143996658
Molecular FormulaC24H41N3O3S
Molecular Weight451.68 g/mol
Exact Mass451.29
IUPAC Name2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)NC(=O)CCC(NC=O)C(N)=O
InChIInChI=1S/C24H41N3O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-31-16-21(5)27-23(29)13-12-22(24(25)30)26-17-28/h8,10,14,17,21-22H,6-7,9,11-13,15-16H2,1-5H3,(H2,25,30)(H,26,28)(H,27,29)/b19-10+,20-14+
InChIKeyIDXSRCJRWYJEFN-GNUCVDFRSA-N
XLogP4.02
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
CID 134568411
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2E)-5-methyl-N-[1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropan-2-yl]hexa-2,4-dien-2-amine
CID 143849763
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
CID 75148727
2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide
CID 134568437
4-hydrazinyl-4-oxo-N-[1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]butanamide
CID 146358930
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485

Frequently Asked Questions

What is the IUPAC name of 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide?
The IUPAC name of 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide (CID 143996658) is 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide.
What is the SMILES notation for 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide?
The canonical SMILES for 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(C)NC(=O)CCC(NC=O)C(N)=O.
What is the InChIKey of 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide?
The InChIKey is IDXSRCJRWYJEFN-GNUCVDFRSA-N. The full InChI is InChI=1S/C24H41N3O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-31-16-21(5)27-23(29)13-12-22(24(25)30)26-17-28/h8,10,14,17,21-22H,6-7,9,11-13,15-16H2,1-5H3,(H2,25,30)(H,26,28)(H,27,29)/b19-10+,20-14+.
What are the key properties of 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide?
2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide has a molecular weight of 451.68 g/mol, XLogP of 4.02, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide is sourced from PubChem (CID 143996658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).