benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane

C38H55NO5S — CID 143467429

IUPACbenzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane
SMILESCC.COCOC(/C=C/C(=O)OCc1ccccc1)C(CCOS(C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H49NO5S.C2H6/c1-36(2,3)43(5,6)42-25-24-33(37(26-30-16-10-7-11-17-30)27-31-18-12-8-13-19-31)34(41-29-39-4)22-23-35(38)40-28-32-20-14-9-15-21-32;1-2/h7-23,33-34H,24-29H2,1-6H3;1-2H3/b23-22+;
InChIKeySRHWZFFSXHNDST-PGCQSHBKSA-N
MW637.93 g/mol
LogP8.56
Rot. Bonds17

About benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane

benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane (PubChem CID 143467429) has the molecular formula C38H55NO5S and a molecular weight of 637.93 g/mol. Its IUPAC name is benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane.

Molecular Properties

Compound Namebenzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane
PubChem CID143467429
Molecular FormulaC38H55NO5S
Molecular Weight637.93 g/mol
Exact Mass637.38
IUPAC Namebenzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane
SMILESCC.COCOC(/C=C/C(=O)OCc1ccccc1)C(CCOS(C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H49NO5S.C2H6/c1-36(2,3)43(5,6)42-25-24-33(37(26-30-16-10-7-11-17-30)27-31-18-12-8-13-19-31)34(41-29-39-4)22-23-35(38)40-28-32-20-14-9-15-21-32;1-2/h7-23,33-34H,24-29H2,1-6H3;1-2H3/b23-22+;
InChIKeySRHWZFFSXHNDST-PGCQSHBKSA-N
XLogP8.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane?
The IUPAC name of benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane (CID 143467429) is benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane.
What is the SMILES notation for benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane?
The canonical SMILES for benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane is CC.COCOC(/C=C/C(=O)OCc1ccccc1)C(CCOS(C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane?
The InChIKey is SRHWZFFSXHNDST-PGCQSHBKSA-N. The full InChI is InChI=1S/C36H49NO5S.C2H6/c1-36(2,3)43(5,6)42-25-24-33(37(26-30-16-10-7-11-17-30)27-31-18-12-8-13-19-31)34(41-29-39-4)22-23-35(38)40-28-32-20-14-9-15-21-32;1-2/h7-23,33-34H,24-29H2,1-6H3;1-2H3/b23-22+;.
What are the key properties of benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane?
benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane has a molecular weight of 637.93 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-7-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-(dibenzylamino)-4-(methoxymethoxy)hept-2-enoate;ethane is sourced from PubChem (CID 143467429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).