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

C29H41N3O7 — CID 170329507

About 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid (PubChem CID 170329507) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
• PubChem CID: 170329507
• Molecular Formula: C29H41N3O7
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.29
• IUPAC Name: 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid
• SMILES: C#Cc1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H41N3O7/c1-5-19-12-14-20(15-13-19)22(18-33)30-27(38)23-16-21(34)17-32(23)28(39)26(29(2,3)4)31-24(35)10-8-6-7-9-11-25(36)37/h1,12-15,21-23,26,33-34H,6-11,16-18H2,2-4H3,(H,30,38)(H,31,35)(H,36,37)/t21-,22+,23+,26-/m1/s1
• InChIKey: MYLCZVCVLOMALC-QTZVNIFKSA-N
• XLogP: 1.74
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	1.74
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 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid (CID 170329507) is 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-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-ethynylphenyl)-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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid is C#Cc1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)O)C(C)(C)C)cc1.

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

The InChIKey is MYLCZVCVLOMALC-QTZVNIFKSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-5-19-12-14-20(15-13-19)22(18-33)30-27(38)23-16-21(34)17-32(23)28(39)26(29(2,3)4)31-24(35)10-8-6-7-9-11-25(36)37/h1,12-15,21-23,26,33-34H,6-11,16-18H2,2-4H3,(H,30,38)(H,31,35)(H,36,37)/t21-,22+,23+,26-/m1/s1.

What are the key properties of 8-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-ethynylphenyl)-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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid has a molecular weight of 543.66 g/mol, XLogP of 1.74, 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-ethynylphenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 170329507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).