N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide

C29H33N3O5 — CID 136601506

About N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide

N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide (PubChem CID 136601506) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide
• PubChem CID: 136601506
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide
• SMILES: CC(=Cc1ccccc1)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C29H33N3O5/c1-17(2)25(26(34)24-19(4)28(36)32-29(24)37)31-23(33)16-22(21-13-9-6-10-14-21)30-27(35)18(3)15-20-11-7-5-8-12-20/h5-15,17,22,25,32,36-37H,16H2,1-4H3,(H,30,35)(H,31,33)/t22-,25-/m0/s1
• InChIKey: NSDYXDOAKWUDJV-DHLKQENFSA-N
• XLogP: 4.41
• TPSA: 131.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
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-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide?

The IUPAC name of N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide (CID 136601506) is N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide.

What is the SMILES notation for N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide?

The canonical SMILES for N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide is CC(=Cc1ccccc1)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide?

The InChIKey is NSDYXDOAKWUDJV-DHLKQENFSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-17(2)25(26(34)24-19(4)28(36)32-29(24)37)31-23(33)16-22(21-13-9-6-10-14-21)30-27(35)18(3)15-20-11-7-5-8-12-20/h5-15,17,22,25,32,36-37H,16H2,1-4H3,(H,30,35)(H,31,33)/t22-,25-/m0/s1.

What are the key properties of N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide?

N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide has a molecular weight of 503.60 g/mol, XLogP of 4.41, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 136601506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).