(3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid

C32H43N5O6 — CID 142027831

About (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid

(3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 142027831) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid
• PubChem CID: 142027831
• Molecular Formula: C32H43N5O6
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.32
• IUPAC Name: (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@H](C)CC(=O)O)N1C(=O)C2(CCCCC2)N(Cc2ccc(NC(=O)Nc3ccccc3)cc2)C1O
• InChI: InChI=1S/C32H43N5O6/c1-21(2)18-26(28(40)33-22(3)19-27(38)39)37-29(41)32(16-8-5-9-17-32)36(31(37)43)20-23-12-14-25(15-13-23)35-30(42)34-24-10-6-4-7-11-24/h4,6-7,10-15,21-22,26,31,43H,5,8-9,16-20H2,1-3H3,(H,33,40)(H,38,39)(H2,34,35,42)/t22-,26+,31?/m1/s1
• InChIKey: HUQVPMKVJOUAAP-WFOJBJJISA-N
• XLogP: 4.35
• TPSA: 151.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid (CID 142027831) is (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid is CC(C)C[C@@H](C(=O)N[C@H](C)CC(=O)O)N1C(=O)C2(CCCCC2)N(Cc2ccc(NC(=O)Nc3ccccc3)cc2)C1O.

What is the InChIKey of (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid?

The InChIKey is HUQVPMKVJOUAAP-WFOJBJJISA-N. The full InChI is InChI=1S/C32H43N5O6/c1-21(2)18-26(28(40)33-22(3)19-27(38)39)37-29(41)32(16-8-5-9-17-32)36(31(37)43)20-23-12-14-25(15-13-23)35-30(42)34-24-10-6-4-7-11-24/h4,6-7,10-15,21-22,26,31,43H,5,8-9,16-20H2,1-3H3,(H,33,40)(H,38,39)(H2,34,35,42)/t22-,26+,31?/m1/s1.

What are the key properties of (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid?

(3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 593.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[2-hydroxy-4-oxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 142027831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).