(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide

C18H27IN2O3 — CID 146282566

IUPAC(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(I)CCC
InChIInChI=1S/C18H27IN2O3/c1-4-6-15-14-9-13(23)8-12(14)10-18(15,21-11(3)22)17(24)20-16(19)7-5-2/h4,12,14-16H,1,5-10H2,2-3H3,(H,20,24)(H,21,22)/t12-,14-,15+,16?,18+/m1/s1
InChIKeyLMSXOADIFFOKBI-RFOFUXHYSA-N
MW446.33 g/mol
LogP2.73
Rot. Bonds7

About (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide

(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (PubChem CID 146282566) has the molecular formula C18H27IN2O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
PubChem CID146282566
Molecular FormulaC18H27IN2O3
Molecular Weight446.33 g/mol
Exact Mass446.11
IUPAC Name(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
SMILESC=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(I)CCC
InChIInChI=1S/C18H27IN2O3/c1-4-6-15-14-9-13(23)8-12(14)10-18(15,21-11(3)22)17(24)20-16(19)7-5-2/h4,12,14-16H,1,5-10H2,2-3H3,(H,20,24)(H,21,22)/t12-,14-,15+,16?,18+/m1/s1
InChIKeyLMSXOADIFFOKBI-RFOFUXHYSA-N
XLogP2.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The IUPAC name of (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide (CID 146282566) is (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide.
What is the SMILES notation for (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The canonical SMILES for (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is C=CC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@]1(NC(C)=O)C(=O)NC(I)CCC.
What is the InChIKey of (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
The InChIKey is LMSXOADIFFOKBI-RFOFUXHYSA-N. The full InChI is InChI=1S/C18H27IN2O3/c1-4-6-15-14-9-13(23)8-12(14)10-18(15,21-11(3)22)17(24)20-16(19)7-5-2/h4,12,14-16H,1,5-10H2,2-3H3,(H,20,24)(H,21,22)/t12-,14-,15+,16?,18+/m1/s1.
What are the key properties of (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide?
(1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide has a molecular weight of 446.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,6aR)-2-acetamido-N-(1-iodobutyl)-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide is sourced from PubChem (CID 146282566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).