7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid

C27H38N4O7 — CID 170329480

About 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid

7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid (PubChem CID 170329480) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
• PubChem CID: 170329480
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
• SMILES: CC(C)(C)C(NC(=O)CCCCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(C#N)cc1
• InChI: InChI=1S/C27H38N4O7/c1-27(2,3)24(30-22(34)7-5-4-6-8-23(35)36)26(38)31-15-19(33)13-21(31)25(37)29-20(16-32)18-11-9-17(14-28)10-12-18/h9-12,19-21,24,32-33H,4-8,13,15-16H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)/t19-,20+,21+,24?/m1/s1
• InChIKey: LEZPKAOEJCHWPO-UMFYZJFCSA-N
• XLogP: 1.24
• TPSA: 180.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid (CID 170329480) is 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid is CC(C)(C)C(NC(=O)CCCCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(C#N)cc1.

What is the InChIKey of 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

The InChIKey is LEZPKAOEJCHWPO-UMFYZJFCSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-27(2,3)24(30-22(34)7-5-4-6-8-23(35)36)26(38)31-15-19(33)13-21(31)25(37)29-20(16-32)18-11-9-17(14-28)10-12-18/h9-12,19-21,24,32-33H,4-8,13,15-16H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)/t19-,20+,21+,24?/m1/s1.

What are the key properties of 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid?

7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid has a molecular weight of 530.62 g/mol, XLogP of 1.24, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 170329480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).