ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate

C30H51N3O7 — CID 143025049

About ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate

ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate (PubChem CID 143025049) has the molecular formula C30H51N3O7 and a molecular weight of 565.75 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
• PubChem CID: 143025049
• Molecular Formula: C30H51N3O7
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.37
• IUPAC Name: ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate
• SMILES: C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC=C)C(=O)OCC
• InChI: InChI=1S/C30H51N3O7/c1-10-13-14-15-16-23(28(36)38-12-3)31-26(34)25-22(20(4)5)17-18-33(25)27(35)24(21(6)39-19-11-2)32-29(37)40-30(7,8)9/h10-11,20-25H,1-2,12-19H2,3-9H3,(H,31,34)(H,32,37)/t21-,22+,23-,24-,25-/m0/s1
• InChIKey: USEFZNYQFBZDMY-YCXOGWGTSA-N
• XLogP: 4.14
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?

The IUPAC name of ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate (CID 143025049) is ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?

The canonical SMILES for ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate is C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC=C)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?

The InChIKey is USEFZNYQFBZDMY-YCXOGWGTSA-N. The full InChI is InChI=1S/C30H51N3O7/c1-10-13-14-15-16-23(28(36)38-12-3)31-26(34)25-22(20(4)5)17-18-33(25)27(35)24(21(6)39-19-11-2)32-29(37)40-30(7,8)9/h10-11,20-25H,1-2,12-19H2,3-9H3,(H,31,34)(H,32,37)/t21-,22+,23-,24-,25-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate?

ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate has a molecular weight of 565.75 g/mol, XLogP of 4.14, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,3R)-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]oct-7-enoate is sourced from PubChem (CID 143025049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).