(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C28H43NO4S — CID 42612552

IUPAC(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@]12CC[C@H](CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C28H43NO4S/c1-19(2)9-7-10-20(3)11-8-12-21(4)14-16-34-18-23(25(31)32)29-26(33)28-15-13-22(17-24(28)30)27(28,5)6/h9,11,14,22-23H,7-8,10,12-13,15-18H2,1-6H3,(H,29,33)(H,31,32)/b20-11+,21-14+/t22-,23+,28+/m1/s1
InChIKeyAIJCUWZZDKNNMA-HVCSLENFSA-N
MW489.72 g/mol
LogP6.10
Rot. Bonds13

About (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 42612552) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID42612552
Molecular FormulaC28H43NO4S
Molecular Weight489.72 g/mol
Exact Mass489.29
IUPAC Name(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@]12CC[C@H](CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C28H43NO4S/c1-19(2)9-7-10-20(3)11-8-12-21(4)14-16-34-18-23(25(31)32)29-26(33)28-15-13-22(17-24(28)30)27(28,5)6/h9,11,14,22-23H,7-8,10,12-13,15-18H2,1-6H3,(H,29,33)(H,31,32)/b20-11+,21-14+/t22-,23+,28+/m1/s1
InChIKeyAIJCUWZZDKNNMA-HVCSLENFSA-N
XLogP6.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 42612552) is (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@]12CC[C@H](CC1=O)C2(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is AIJCUWZZDKNNMA-HVCSLENFSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-19(2)9-7-10-20(3)11-8-12-21(4)14-16-34-18-23(25(31)32)29-26(33)28-15-13-22(17-24(28)30)27(28,5)6/h9,11,14,22-23H,7-8,10,12-13,15-18H2,1-6H3,(H,29,33)(H,31,32)/b20-11+,21-14+/t22-,23+,28+/m1/s1.
What are the key properties of (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 489.72 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 42612552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).