methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate

C23H37N3O3 — CID 135998807

IUPACmethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C23H37N3O3/c1-6-26-18(4)21(22(27)28-5)20(14-13-19-11-8-7-9-12-19)25-23(26)24-15-10-16-29-17(2)3/h7-9,11-12,17-18,20-21H,6,10,13-16H2,1-5H3,(H,24,25)/t18-,20+,21-/m1/s1
InChIKeyMKOLUMDQCMYNRG-HLAWJBBLSA-N
MW403.57 g/mol
LogP3.26
Rot. Bonds10

About methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate

methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135998807) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
PubChem CID135998807
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C23H37N3O3/c1-6-26-18(4)21(22(27)28-5)20(14-13-19-11-8-7-9-12-19)25-23(26)24-15-10-16-29-17(2)3/h7-9,11-12,17-18,20-21H,6,10,13-16H2,1-5H3,(H,24,25)/t18-,20+,21-/m1/s1
InChIKeyMKOLUMDQCMYNRG-HLAWJBBLSA-N
XLogP3.26
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (CID 135998807) is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is MKOLUMDQCMYNRG-HLAWJBBLSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-6-26-18(4)21(22(27)28-5)20(14-13-19-11-8-7-9-12-19)25-23(26)24-15-10-16-29-17(2)3/h7-9,11-12,17-18,20-21H,6,10,13-16H2,1-5H3,(H,24,25)/t18-,20+,21-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135998807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).