3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid

C28H29N5O5S2 — CID 155037417

About 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid

3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid (PubChem CID 155037417) has the molecular formula C28H29N5O5S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid
• PubChem CID: 155037417
• Molecular Formula: C28H29N5O5S2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.16
• IUPAC Name: 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid
• SMILES: CC(CCc1cc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)=O)c4)n3)c2)ccn1)CC(=O)O
• InChI: InChI=1S/C28H29N5O5S2/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/h3-5,8-11,13-14,16-18H,6-7,12,15H2,1-2H3,(H,30,37)(H,35,36)(H,31,32,34)
• InChIKey: NUGWBGDLHGPCCP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid (CID 155037417) is 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid.

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

The canonical SMILES for 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic 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 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid?

The InChIKey is NUGWBGDLHGPCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/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/h3-5,8-11,13-14,16-18H,6-7,12,15H2,1-2H3,(H,30,37)(H,35,36)(H,31,32,34).

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

3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid has a molecular weight of 579.70 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[4-[3-[2-[[2-[(1-methylsulfinylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]pentanoic acid is sourced from PubChem (CID 155037417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).