ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate

C32H43NO7 — CID 10530761

IUPACethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate
SMILESC=C(C[C@@H](O)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C32H43NO7/c1-7-36-30(35)22(2)18-25(34)27(29-28(39-32(5,6)40-29)26-21-37-31(3,4)38-26)33(19-23-14-10-8-11-15-23)20-24-16-12-9-13-17-24/h8-17,25-29,34H,2,7,18-21H2,1,3-6H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyGYUCIVPPQCSOIU-HWVUQVAQSA-N
MW553.70 g/mol
LogP4.60
Rot. Bonds12

About ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate

ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate (PubChem CID 10530761) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate
PubChem CID10530761
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Nameethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate
SMILESC=C(C[C@@H](O)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C32H43NO7/c1-7-36-30(35)22(2)18-25(34)27(29-28(39-32(5,6)40-29)26-21-37-31(3,4)38-26)33(19-23-14-10-8-11-15-23)20-24-16-12-9-13-17-24/h8-17,25-29,34H,2,7,18-21H2,1,3-6H3/t25-,26-,27-,28-,29-/m1/s1
InChIKeyGYUCIVPPQCSOIU-HWVUQVAQSA-N
XLogP4.60
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate?
The IUPAC name of ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate (CID 10530761) is ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate?
The canonical SMILES for ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate is C=C(C[C@@H](O)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate?
The InChIKey is GYUCIVPPQCSOIU-HWVUQVAQSA-N. The full InChI is InChI=1S/C32H43NO7/c1-7-36-30(35)22(2)18-25(34)27(29-28(39-32(5,6)40-29)26-21-37-31(3,4)38-26)33(19-23-14-10-8-11-15-23)20-24-16-12-9-13-17-24/h8-17,25-29,34H,2,7,18-21H2,1,3-6H3/t25-,26-,27-,28-,29-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate?
ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate has a molecular weight of 553.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 10530761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).