2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

C31H45NO6S — CID 70992104

IUPAC2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCN(CCOC)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C31H45NO6S/c1-3-32(18-20-37-2)19-21-38-31(36)30-17-15-25(39-30)10-7-11-26-27(29(35)22-28(26)34)16-14-24(33)13-12-23-8-5-4-6-9-23/h4-6,8-9,14-17,24,26-29,33-35H,3,7,10-13,18-22H2,1-2H3/b16-14+/t24-,26+,27+,28-,29+/m0/s1
InChIKeyDXRJBNMLMGULAF-YWZBWDLDSA-N
MW559.77 g/mol
LogP4.10
Rot. Bonds17

About 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate

2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 70992104) has the molecular formula C31H45NO6S and a molecular weight of 559.77 g/mol. Its IUPAC name is 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID70992104
Molecular FormulaC31H45NO6S
Molecular Weight559.77 g/mol
Exact Mass559.30
IUPAC Name2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCCN(CCOC)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)s1
InChIInChI=1S/C31H45NO6S/c1-3-32(18-20-37-2)19-21-38-31(36)30-17-15-25(39-30)10-7-11-26-27(29(35)22-28(26)34)16-14-24(33)13-12-23-8-5-4-6-9-23/h4-6,8-9,14-17,24,26-29,33-35H,3,7,10-13,18-22H2,1-2H3/b16-14+/t24-,26+,27+,28-,29+/m0/s1
InChIKeyDXRJBNMLMGULAF-YWZBWDLDSA-N
XLogP4.10
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.77
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate (CID 70992104) is 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is CCN(CCOC)CCOC(=O)c1ccc(CCC[C@@H]2[C@@H](/C=C/[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)s1.
What is the InChIKey of 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is DXRJBNMLMGULAF-YWZBWDLDSA-N. The full InChI is InChI=1S/C31H45NO6S/c1-3-32(18-20-37-2)19-21-38-31(36)30-17-15-25(39-30)10-7-11-26-27(29(35)22-28(26)34)16-14-24(33)13-12-23-8-5-4-6-9-23/h4-6,8-9,14-17,24,26-29,33-35H,3,7,10-13,18-22H2,1-2H3/b16-14+/t24-,26+,27+,28-,29+/m0/s1.
What are the key properties of 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate?
2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 559.77 g/mol, XLogP of 4.10, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methoxyethyl)amino]ethyl 5-[3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 70992104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).