trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate

C23H35NO5 — CID 58535000

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-5-8-9-10-11-24(4)21(27)19-13-17(25)12-18(19)20(26)15-23(14-16(23)6-2)22(28)29-7-3/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18-,19-,23-/m1/s1
InChIKeyGVTLBTSFWHZCEY-MXBGAEMTSA-N
MW405.54 g/mol
LogP2.90
Rot. Bonds12

About trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 58535000) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID58535000
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C23H35NO5/c1-5-8-9-10-11-24(4)21(27)19-13-17(25)12-18(19)20(26)15-23(14-16(23)6-2)22(28)29-7-3/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18-,19-,23-/m1/s1
InChIKeyGVTLBTSFWHZCEY-MXBGAEMTSA-N
XLogP2.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 58535000) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is GVTLBTSFWHZCEY-MXBGAEMTSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-8-9-10-11-24(4)21(27)19-13-17(25)12-18(19)20(26)15-23(14-16(23)6-2)22(28)29-7-3/h5-6,16-19,25H,1-2,7-15H2,3-4H3/t16-,17+,18-,19-,23-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58535000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).