N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C21H37N5O4 — CID 168983522

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 168983522) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 168983522
• Molecular Formula: C21H37N5O4
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.28
• IUPAC Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: CC(C)[C@@H](C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CN(C)C)CCO2
• InChI: InChI=1S/C21H37N5O4/c1-16(2)18(19(22)28)24(5)20(29)25-11-8-21(9-12-25)15-26(13-14-30-21)17(27)7-6-10-23(3)4/h6-7,16,18H,8-15H2,1-5H3,(H2,22,28)/b7-6+/t18-/m0/s1
• InChIKey: ORQCDCPWFMZASM-DKFQHHCZSA-N
• XLogP: 0.36
• TPSA: 99.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 168983522) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is CC(C)[C@@H](C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CN(C)C)CCO2.

What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is ORQCDCPWFMZASM-DKFQHHCZSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-16(2)18(19(22)28)24(5)20(29)25-11-8-21(9-12-25)15-26(13-14-30-21)17(27)7-6-10-23(3)4/h6-7,16,18H,8-15H2,1-5H3,(H2,22,28)/b7-6+/t18-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 168983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).