8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid

C27H40ClN3O7 — CID 170329855

About 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid

8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid (PubChem CID 170329855) has the molecular formula C27H40ClN3O7 and a molecular weight of 554.08 g/mol. Its IUPAC name is 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
• PubChem CID: 170329855
• Molecular Formula: C27H40ClN3O7
• Molecular Weight: 554.08 g/mol
• Exact Mass: 553.26
• IUPAC Name: 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
• SMILES: CC(C)(C)[C@H](NC(=O)CCCCCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H40ClN3O7/c1-27(2,3)24(30-22(34)8-6-4-5-7-9-23(35)36)26(38)31-15-19(33)14-21(31)25(37)29-20(16-32)17-10-12-18(28)13-11-17/h10-13,19-21,24,32-33H,4-9,14-16H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)/t19-,20+,21+,24-/m1/s1
• InChIKey: IHWFHAXRONNEMC-MDAIXWLXSA-N
• XLogP: 2.41
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.08
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid?

The IUPAC name of 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid (CID 170329855) is 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid is CC(C)(C)[C@H](NC(=O)CCCCCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(Cl)cc1.

What is the InChIKey of 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid?

The InChIKey is IHWFHAXRONNEMC-MDAIXWLXSA-N. The full InChI is InChI=1S/C27H40ClN3O7/c1-27(2,3)24(30-22(34)8-6-4-5-7-9-23(35)36)26(38)31-15-19(33)14-21(31)25(37)29-20(16-32)17-10-12-18(28)13-11-17/h10-13,19-21,24,32-33H,4-9,14-16H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)/t19-,20+,21+,24-/m1/s1.

What are the key properties of 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid?

8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid has a molecular weight of 554.08 g/mol, XLogP of 2.41, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 170329855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).