9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid

C30H43N3O7 — CID 170329207

About 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid

9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid (PubChem CID 170329207) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid
• PubChem CID: 170329207
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid
• SMILES: C#Cc1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C30H43N3O7/c1-5-20-13-15-21(16-14-20)23(19-34)31-28(39)24-17-22(35)18-33(24)29(40)27(30(2,3)4)32-25(36)11-9-7-6-8-10-12-26(37)38/h1,13-16,22-24,27,34-35H,6-12,17-19H2,2-4H3,(H,31,39)(H,32,36)(H,37,38)/t22-,23+,24+,27?/m1/s1
• InChIKey: OTXMAKQURIXELJ-XECNEKFKSA-N
• XLogP: 2.13
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid?

The IUPAC name of 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid (CID 170329207) is 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid.

What is the SMILES notation for 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid?

The canonical SMILES for 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid is C#Cc1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid?

The InChIKey is OTXMAKQURIXELJ-XECNEKFKSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-5-20-13-15-21(16-14-20)23(19-34)31-28(39)24-17-22(35)18-33(24)29(40)27(30(2,3)4)32-25(36)11-9-7-6-8-10-12-26(37)38/h1,13-16,22-24,27,34-35H,6-12,17-19H2,2-4H3,(H,31,39)(H,32,36)(H,37,38)/t22-,23+,24+,27?/m1/s1.

What are the key properties of 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid?

9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid has a molecular weight of 557.69 g/mol, XLogP of 2.13, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-9-oxononanoic acid is sourced from PubChem (CID 170329207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).