(2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide

C32H42N6O5 — CID 90876673

About (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide

(2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide (PubChem CID 90876673) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
• PubChem CID: 90876673
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](C(=O)NC(C)CC(N)=O)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3)cc2)C2(CCCCC2)C1=O
• InChI: InChI=1S/C32H42N6O5/c1-21(2)18-26(28(40)34-22(3)19-27(33)39)38-29(41)32(16-8-5-9-17-32)37(31(38)43)20-23-12-14-25(15-13-23)36-30(42)35-24-10-6-4-7-11-24/h4,6-7,10-15,21-22,26H,5,8-9,16-20H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t22?,26-/m0/s1
• InChIKey: DENSBAXWBJHPLR-XGCAABAXSA-N
• XLogP: 4.59
• TPSA: 153.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide (CID 90876673) is (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)NC(C)CC(N)=O)N1C(=O)N(Cc2ccc(NC(=O)Nc3ccccc3)cc2)C2(CCCCC2)C1=O.

What is the InChIKey of (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide?

The InChIKey is DENSBAXWBJHPLR-XGCAABAXSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-21(2)18-26(28(40)34-22(3)19-27(33)39)38-29(41)32(16-8-5-9-17-32)37(31(38)43)20-23-12-14-25(15-13-23)36-30(42)35-24-10-6-4-7-11-24/h4,6-7,10-15,21-22,26H,5,8-9,16-20H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t22?,26-/m0/s1.

What are the key properties of (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide?

(2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide has a molecular weight of 590.73 g/mol, XLogP of 4.59, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 90876673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).