3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid

C30H36N6O6S2 — CID 87785318

About 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid

3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid (PubChem CID 87785318) has the molecular formula C30H36N6O6S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid
• PubChem CID: 87785318
• Molecular Formula: C30H36N6O6S2
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.21
• IUPAC Name: 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid
• SMILES: COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N(CCC(=O)O)Cc4cc(C)n(C)n4)cc3)sc2n1
• InChI: InChI=1S/C30H36N6O6S2/c1-19-16-22(34-35(19)2)18-36(15-14-27(37)38)44(40,41)23-10-8-21(9-11-23)24(17-20-6-4-5-7-20)28(39)33-30-31-25-12-13-26(42-3)32-29(25)43-30/h8-13,16,20,24H,4-7,14-15,17-18H2,1-3H3,(H,37,38)(H,31,33,39)/t24-/m1/s1
• InChIKey: WPHWGKJETMWZRP-XMMPIXPASA-N
• XLogP: 4.71
• TPSA: 156.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid (CID 87785318) is 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid is COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N(CCC(=O)O)Cc4cc(C)n(C)n4)cc3)sc2n1.

What is the InChIKey of 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid?

The InChIKey is WPHWGKJETMWZRP-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36N6O6S2/c1-19-16-22(34-35(19)2)18-36(15-14-27(37)38)44(40,41)23-10-8-21(9-11-23)24(17-20-6-4-5-7-20)28(39)33-30-31-25-12-13-26(42-3)32-29(25)43-30/h8-13,16,20,24H,4-7,14-15,17-18H2,1-3H3,(H,37,38)(H,31,33,39)/t24-/m1/s1.

What are the key properties of 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid?

3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid has a molecular weight of 640.79 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-3-cyclopentyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-[(1,5-dimethylpyrazol-3-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 87785318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).