(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

C25H41N3O8 — CID 91519753

About (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 91519753) has the molecular formula C25H41N3O8 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

• Compound Name: (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
• PubChem CID: 91519753
• Molecular Formula: C25H41N3O8
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.29
• IUPAC Name: (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
• SMILES: CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](O)CN2)C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H41N3O8/c1-5-35-22(33)25(28-20(30)19-13-17(29)15-26-19)14-16(25)11-9-7-6-8-10-12-18(21(31)32)27-23(34)36-24(2,3)4/h9,11,16-19,26,29H,5-8,10,12-15H2,1-4H3,(H,27,34)(H,28,30)(H,31,32)/t16-,17-,18+,19+,25-/m1/s1
• InChIKey: XUPQTGXJUBROCO-QEYOZYPLSA-N
• XLogP: 1.63
• TPSA: 163.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?

The IUPAC name of (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 91519753) is (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

What is the SMILES notation for (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?

The canonical SMILES for (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](O)CN2)C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?

The InChIKey is XUPQTGXJUBROCO-QEYOZYPLSA-N. The full InChI is InChI=1S/C25H41N3O8/c1-5-35-22(33)25(28-20(30)19-13-17(29)15-26-19)14-16(25)11-9-7-6-8-10-12-18(21(31)32)27-23(34)36-24(2,3)4/h9,11,16-19,26,29H,5-8,10,12-15H2,1-4H3,(H,27,34)(H,28,30)(H,31,32)/t16-,17-,18+,19+,25-/m1/s1.

What are the key properties of (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?

(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 511.62 g/mol, XLogP of 1.63, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is sourced from PubChem (CID 91519753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).