(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C30H48N6O6 — CID 101210396

About (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 101210396) has the molecular formula C30H48N6O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 101210396
• Molecular Formula: C30H48N6O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.36
• IUPAC Name: (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCN(C(=O)Cn1c(CC)nc2c(CCC)nn(C)c2c1=O)[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H48N6O6/c1-8-11-12-13-14-16-34(20-17-22(28(39)40)35(18-20)29(41)42-30(4,5)6)24(37)19-36-23(10-3)31-25-21(15-9-2)32-33(7)26(25)27(36)38/h20,22H,8-19H2,1-7H3,(H,39,40)/t20-,22-/m0/s1
• InChIKey: KWJIPOSYVONAMJ-UNMCSNQZSA-N
• XLogP: 3.91
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 101210396) is (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCCCCN(C(=O)Cn1c(CC)nc2c(CCC)nn(C)c2c1=O)[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KWJIPOSYVONAMJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H48N6O6/c1-8-11-12-13-14-16-34(20-17-22(28(39)40)35(18-20)29(41)42-30(4,5)6)24(37)19-36-23(10-3)31-25-21(15-9-2)32-33(7)26(25)27(36)38/h20,22H,8-19H2,1-7H3,(H,39,40)/t20-,22-/m0/s1.

What are the key properties of (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 588.75 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)acetyl]-heptylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101210396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).