(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide

C28H30FN3O5 — CID 136654719

About (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide (PubChem CID 136654719) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide
• PubChem CID: 136654719
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide
• SMILES: Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)C=Cc1ccc(F)cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C28H30FN3O5/c1-16(2)25(26(35)24-17(3)27(36)32-28(24)37)31-23(34)15-21(19-7-5-4-6-8-19)30-22(33)14-11-18-9-12-20(29)13-10-18/h4-14,16,21,25,32,36-37H,15H2,1-3H3,(H,30,33)(H,31,34)/t21-,25-/m0/s1
• InChIKey: YISRHQLVBOUAKT-OFVILXPXSA-N
• XLogP: 4.16
• 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	507.56
LogP ≤ 5	4.16
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 (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide (CID 136654719) is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)C=Cc1ccc(F)cc1)c1ccccc1)C(C)C.

What is the InChIKey of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide?

The InChIKey is YISRHQLVBOUAKT-OFVILXPXSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-16(2)25(26(35)24-17(3)27(36)32-28(24)37)31-23(34)15-21(19-7-5-4-6-8-19)30-22(33)14-11-18-9-12-20(29)13-10-18/h4-14,16,21,25,32,36-37H,15H2,1-3H3,(H,30,33)(H,31,34)/t21-,25-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide?

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide has a molecular weight of 507.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-[3-(4-fluorophenyl)prop-2-enoylamino]-3-phenylpropanamide is sourced from PubChem (CID 136654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).