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

C28H48N4O3 — CID 135871475

IUPAC(4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C
InChIInChI=1S/C28H48N4O3/c1-7-32-23(6)26(27(33)29-17-11-19-34-21(2)3)25(16-15-24-13-9-8-10-14-24)31-28(32)30-18-12-20-35-22(4)5/h8-10,13-14,21-23,25-26H,7,11-12,15-20H2,1-6H3,(H,29,33)(H,30,31)/t23-,25+,26-/m1/s1
InChIKeyBQCPIVFXMJXKFT-DMTNHVFBSA-N
MW488.72 g/mol
LogP4.02
Rot. Bonds15

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

(4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide (PubChem CID 135871475) has the molecular formula C28H48N4O3 and a molecular weight of 488.72 g/mol. Its IUPAC name is (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide
PubChem CID135871475
Molecular FormulaC28H48N4O3
Molecular Weight488.72 g/mol
Exact Mass488.37
IUPAC Name(4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide
SMILESCCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C
InChIInChI=1S/C28H48N4O3/c1-7-32-23(6)26(27(33)29-17-11-19-34-21(2)3)25(16-15-24-13-9-8-10-14-24)31-28(32)30-18-12-20-35-22(4)5/h8-10,13-14,21-23,25-26H,7,11-12,15-20H2,1-6H3,(H,29,33)(H,30,31)/t23-,25+,26-/m1/s1
InChIKeyBQCPIVFXMJXKFT-DMTNHVFBSA-N
XLogP4.02
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.02
H-Bond Donors ≤ 52
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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Related Compounds

(4S,5S,6R)-5-acetyl-1-(2-methoxyethyl)-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 16745727
(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide
CID 135693570
(4S,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenethyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693573
(4S,5S,6R)-5-acetyl-1-ethyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 16759664
(4R,5R,6R)-1-ethyl-2-(3-isopropoxypropylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871456
5-Acetyl-1-ethyl-6-methyl-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 73324831
Methyl 1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
CID 136240314
1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide
CID 136240327
methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 135998768
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
CID 135998798
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
CID 135998807
2-[[(1-Butylpiperidin-2-yl)methylcarbamoylamino]methyl]-3-(4-fluorophenyl)propanamide
CID 86904772

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide (CID 135871475) is (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide is CCN1/C(=N\CCCOC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCCCOC(C)C)[C@H]1C.
What is the InChIKey of (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide?
The InChIKey is BQCPIVFXMJXKFT-DMTNHVFBSA-N. The full InChI is InChI=1S/C28H48N4O3/c1-7-32-23(6)26(27(33)29-17-11-19-34-21(2)3)25(16-15-24-13-9-8-10-14-24)31-28(32)30-18-12-20-35-22(4)5/h8-10,13-14,21-23,25-26H,7,11-12,15-20H2,1-6H3,(H,29,33)(H,30,31)/t23-,25+,26-/m1/s1.
What are the key properties of (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide?
(4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide has a molecular weight of 488.72 g/mol, XLogP of 4.02, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-N-(3-propan-2-yloxypropyl)-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 135871475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).