3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C32H40N6O5 — CID 23852029

About 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23852029) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23852029
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(NC(=O)N2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)c1
• InChI: InChI=1S/C32H40N6O5/c1-20-10-7-12-22(16-20)24(18-27(39)40)34-28(41)29-37(30(42)25-19-26(32(3,4)5)35-36(25)6)14-9-15-38(29)31(43)33-23-13-8-11-21(2)17-23/h7-8,10-13,16-17,19,24,29H,9,14-15,18H2,1-6H3,(H,33,43)(H,34,41)(H,39,40)
• InChIKey: GUULJMXHNFOHMO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23852029) is 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(NC(=O)N2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2C(=O)NC(CC(=O)O)c2cccc(C)c2)c1.

What is the InChIKey of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is GUULJMXHNFOHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-20-10-7-12-22(16-20)24(18-27(39)40)34-28(41)29-37(30(42)25-19-26(32(3,4)5)35-36(25)6)14-9-15-38(29)31(43)33-23-13-8-11-21(2)17-23/h7-8,10-13,16-17,19,24,29H,9,14-15,18H2,1-6H3,(H,33,43)(H,34,41)(H,39,40).

What are the key properties of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 588.71 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(3-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23852029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).