ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

C28H42ClN3O7 — CID 170329799

About ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (PubChem CID 170329799) has the molecular formula C28H42ClN3O7 and a molecular weight of 568.11 g/mol. Its IUPAC name is ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

Molecular Properties

• Compound Name: ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• PubChem CID: 170329799
• Molecular Formula: C28H42ClN3O7
• Molecular Weight: 568.11 g/mol
• Exact Mass: 567.27
• IUPAC Name: ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
• SMILES: CCOC(=O)CCCCCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CO)c1ccc(Cl)cc1)C(C)(C)C
• InChI: InChI=1S/C28H42ClN3O7/c1-5-39-24(36)10-8-6-7-9-23(35)31-25(28(2,3)4)27(38)32-16-20(34)15-22(32)26(37)30-21(17-33)18-11-13-19(29)14-12-18/h11-14,20-22,25,33-34H,5-10,15-17H2,1-4H3,(H,30,37)(H,31,35)/t20-,21?,22+,25?/m1/s1
• InChIKey: MOMFKNAVXNNZBB-UQRZOWCNSA-N
• XLogP: 2.50
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.11
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
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 ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?

The IUPAC name of ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (CID 170329799) is ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

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

The canonical SMILES for ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(CO)c1ccc(Cl)cc1)C(C)(C)C.

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

The InChIKey is MOMFKNAVXNNZBB-UQRZOWCNSA-N. The full InChI is InChI=1S/C28H42ClN3O7/c1-5-39-24(36)10-8-6-7-9-23(35)31-25(28(2,3)4)27(38)32-16-20(34)15-22(32)26(37)30-21(17-33)18-11-13-19(29)14-12-18/h11-14,20-22,25,33-34H,5-10,15-17H2,1-4H3,(H,30,37)(H,31,35)/t20-,21?,22+,25?/m1/s1.

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

ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate has a molecular weight of 568.11 g/mol, XLogP of 2.50, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[[1-[(2S,4R)-2-[[1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is sourced from PubChem (CID 170329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).