(2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid

C30H33N3O4 — CID 59877364

About (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid

(2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid (PubChem CID 59877364) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid
• PubChem CID: 59877364
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid
• SMILES: C=CCC(C(=O)O)C(C(=O)N[C@H](CO)C(C)(C)C)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1
• InChI: InChI=1S/C30H33N3O4/c1-5-6-25(29(36)37)27(28(35)32-26(19-34)30(2,3)4)33-16-15-24(18-33)23-13-11-22(12-14-23)21-9-7-20(17-31)8-10-21/h5,7-16,18,25-27,34H,1,6,19H2,2-4H3,(H,32,35)(H,36,37)/t25?,26-,27?/m1/s1
• InChIKey: AYKHWFZWGCYAFA-WTGGTCQISA-N
• XLogP: 5.03
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid?

The IUPAC name of (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid (CID 59877364) is (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid.

What is the SMILES notation for (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid?

The canonical SMILES for (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid is C=CCC(C(=O)O)C(C(=O)N[C@H](CO)C(C)(C)C)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1.

What is the InChIKey of (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid?

The InChIKey is AYKHWFZWGCYAFA-WTGGTCQISA-N. The full InChI is InChI=1S/C30H33N3O4/c1-5-6-25(29(36)37)27(28(35)32-26(19-34)30(2,3)4)33-16-15-24(18-33)23-13-11-22(12-14-23)21-9-7-20(17-31)8-10-21/h5,7-16,18,25-27,34H,1,6,19H2,2-4H3,(H,32,35)(H,36,37)/t25?,26-,27?/m1/s1.

What are the key properties of (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid?

(2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 499.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 59877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).