5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid

C28H31N5O5S2 — CID 154668051

About 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid

5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid (PubChem CID 154668051) has the molecular formula C28H31N5O5S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid
• PubChem CID: 154668051
• Molecular Formula: C28H31N5O5S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.18
• IUPAC Name: 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid
• SMILES: CC(CCc1cc(-c2cccc(-c3csc(NC(O)CNC(=O)c4ccn(S(C)=O)c4)n3)c2)ccn1)CC(=O)O
• InChI: InChI=1S/C28H31N5O5S2/c1-18(12-26(35)36)6-7-23-14-20(8-10-29-23)19-4-3-5-21(13-19)24-17-39-28(31-24)32-25(34)15-30-27(37)22-9-11-33(16-22)40(2)38/h3-5,8-11,13-14,16-18,25,34H,6-7,12,15H2,1-2H3,(H,30,37)(H,31,32)(H,35,36)
• InChIKey: CILIJYAFQBNTEB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 146.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid?

The IUPAC name of 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid (CID 154668051) is 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid.

What is the SMILES notation for 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid?

The canonical SMILES for 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid is CC(CCc1cc(-c2cccc(-c3csc(NC(O)CNC(=O)c4ccn(S(C)=O)c4)n3)c2)ccn1)CC(=O)O.

What is the InChIKey of 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid?

The InChIKey is CILIJYAFQBNTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2/c1-18(12-26(35)36)6-7-23-14-20(8-10-29-23)19-4-3-5-21(13-19)24-17-39-28(31-24)32-25(34)15-30-27(37)22-9-11-33(16-22)40(2)38/h3-5,8-11,13-14,16-18,25,34H,6-7,12,15H2,1-2H3,(H,30,37)(H,31,32)(H,35,36).

What are the key properties of 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid?

5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid has a molecular weight of 581.72 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[2-[[1-hydroxy-2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]ethyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]-3-methylpentanoic acid is sourced from PubChem (CID 154668051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).