(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C22H32N4O3 — CID 177063177

IUPAC(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESC/N=C1\C(=CN)OC2(CCN(C(=O)NC[C@H](C)c3ccccc3)CC2)C[C@]1(C)O
InChIInChI=1S/C22H32N4O3/c1-16(17-7-5-4-6-8-17)14-25-20(27)26-11-9-22(10-12-26)15-21(2,28)19(24-3)18(13-23)29-22/h4-8,13,16,28H,9-12,14-15,23H2,1-3H3,(H,25,27)/b18-13?,24-19+/t16-,21-/m0/s1
InChIKeyADQOCEOBDOFFOI-QKOVWYDASA-N
MW400.52 g/mol
LogP2.38
Rot. Bonds3

About (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 177063177) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Name(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID177063177
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESC/N=C1\C(=CN)OC2(CCN(C(=O)NC[C@H](C)c3ccccc3)CC2)C[C@]1(C)O
InChIInChI=1S/C22H32N4O3/c1-16(17-7-5-4-6-8-17)14-25-20(27)26-11-9-22(10-12-26)15-21(2,28)19(24-3)18(13-23)29-22/h4-8,13,16,28H,9-12,14-15,23H2,1-3H3,(H,25,27)/b18-13?,24-19+/t16-,21-/m0/s1
InChIKeyADQOCEOBDOFFOI-QKOVWYDASA-N
XLogP2.38
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 177063177) is (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is C/N=C1\C(=CN)OC2(CCN(C(=O)NC[C@H](C)c3ccccc3)CC2)C[C@]1(C)O.
What is the InChIKey of (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is ADQOCEOBDOFFOI-QKOVWYDASA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(17-7-5-4-6-8-17)14-25-20(27)26-11-9-22(10-12-26)15-21(2,28)19(24-3)18(13-23)29-22/h4-8,13,16,28H,9-12,14-15,23H2,1-3H3,(H,25,27)/b18-13?,24-19+/t16-,21-/m0/s1.
What are the key properties of (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
(4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(aminomethylidene)-4-hydroxy-4-methyl-3-methylimino-N-[(2R)-2-phenylpropyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 177063177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).