cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate

C24H40N2O6 — CID 143731978

IUPACcis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate
SMILESCCOCO[C@@H]1C[C@@H](C(N)=O)[C@H](C(=O)N(C)CCCC/C=C\[C@@H]2C[C@]2(C)C(=O)OCC)C1
InChIInChI=1S/C24H40N2O6/c1-5-30-16-32-18-13-19(21(25)27)20(14-18)22(28)26(4)12-10-8-7-9-11-17-15-24(17,3)23(29)31-6-2/h9,11,17-20H,5-8,10,12-16H2,1-4H3,(H2,25,27)/b11-9-/t17-,18-,19-,20-,24+/m1/s1
InChIKeyLHNNVYGNYLZHLO-WXNYHGLISA-N
MW452.59 g/mol
LogP2.65
Rot. Bonds14

About cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate

cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate (PubChem CID 143731978) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate
PubChem CID143731978
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Namecis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate
SMILESCCOCO[C@@H]1C[C@@H](C(N)=O)[C@H](C(=O)N(C)CCCC/C=C\[C@@H]2C[C@]2(C)C(=O)OCC)C1
InChIInChI=1S/C24H40N2O6/c1-5-30-16-32-18-13-19(21(25)27)20(14-18)22(28)26(4)12-10-8-7-9-11-17-15-24(17,3)23(29)31-6-2/h9,11,17-20H,5-8,10,12-16H2,1-4H3,(H2,25,27)/b11-9-/t17-,18-,19-,20-,24+/m1/s1
InChIKeyLHNNVYGNYLZHLO-WXNYHGLISA-N
XLogP2.65
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate (CID 143731978) is cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate is CCOCO[C@@H]1C[C@@H](C(N)=O)[C@H](C(=O)N(C)CCCC/C=C\[C@@H]2C[C@]2(C)C(=O)OCC)C1.
What is the InChIKey of cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate?
The InChIKey is LHNNVYGNYLZHLO-WXNYHGLISA-N. The full InChI is InChI=1S/C24H40N2O6/c1-5-30-16-32-18-13-19(21(25)27)20(14-18)22(28)26(4)12-10-8-7-9-11-17-15-24(17,3)23(29)31-6-2/h9,11,17-20H,5-8,10,12-16H2,1-4H3,(H2,25,27)/b11-9-/t17-,18-,19-,20-,24+/m1/s1.
What are the key properties of cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate has a molecular weight of 452.59 g/mol, XLogP of 2.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-[(Z)-6-[[(1R,2R,4R)-2-carbamoyl-4-(ethoxymethoxy)cyclopentanecarbonyl]-methylamino]hex-1-enyl]-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 143731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).