3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C27H32N6O7S — CID 87099974

About 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 87099974) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
• PubChem CID: 87099974
• Molecular Formula: C27H32N6O7S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(S(=O)(=O)NC(CC(=O)O)NC(=O)c2ccc(N3CCC(Nc4ncccn4)CC3)c(OC)c2)cc1
• InChI: InChI=1S/C27H32N6O7S/c1-39-20-5-7-21(8-6-20)41(37,38)32-24(17-25(34)35)31-26(36)18-4-9-22(23(16-18)40-2)33-14-10-19(11-15-33)30-27-28-12-3-13-29-27/h3-9,12-13,16,19,24,32H,10-11,14-15,17H2,1-2H3,(H,31,36)(H,34,35)(H,28,29,30)
• InChIKey: HOVOZJMLJNFNBO-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 87099974) is 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is COc1ccc(S(=O)(=O)NC(CC(=O)O)NC(=O)c2ccc(N3CCC(Nc4ncccn4)CC3)c(OC)c2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?

The InChIKey is HOVOZJMLJNFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-39-20-5-7-21(8-6-20)41(37,38)32-24(17-25(34)35)31-26(36)18-4-9-22(23(16-18)40-2)33-14-10-19(11-15-33)30-27-28-12-3-13-29-27/h3-9,12-13,16,19,24,32H,10-11,14-15,17H2,1-2H3,(H,31,36)(H,34,35)(H,28,29,30).

What are the key properties of 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?

3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 584.66 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87099974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).