(2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C34H35N5O7S — CID 24983996

About (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

(2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 24983996) has the molecular formula C34H35N5O7S and a molecular weight of 657.75 g/mol. Its IUPAC name is (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 24983996
• Molecular Formula: C34H35N5O7S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.23
• IUPAC Name: (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)c1ccco1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H35N5O7S/c1-5-19-17-34(19,32(43)44)38-28(40)23-16-20(18-39(23)31(42)27(33(2,3)4)37-29(41)24-12-8-14-45-24)46-30-26(25-13-9-15-47-25)35-21-10-6-7-11-22(21)36-30/h5-15,19-20,23,27H,1,16-18H2,2-4H3,(H,37,41)(H,38,40)(H,43,44)/t19-,20-,23+,27-,34?/m1/s1
• InChIKey: FFGDNUMUESVMSU-XCVPSVKHSA-N
• XLogP: 4.29
• TPSA: 163.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 24983996) is (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](NC(=O)c1ccco1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is FFGDNUMUESVMSU-XCVPSVKHSA-N. The full InChI is InChI=1S/C34H35N5O7S/c1-5-19-17-34(19,32(43)44)38-28(40)23-16-20(18-39(23)31(42)27(33(2,3)4)37-29(41)24-12-8-14-45-24)46-30-26(25-13-9-15-47-25)35-21-10-6-7-11-22(21)36-30/h5-15,19-20,23,27H,1,16-18H2,2-4H3,(H,37,41)(H,38,40)(H,43,44)/t19-,20-,23+,27-,34?/m1/s1.

What are the key properties of (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

(2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 657.75 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24983996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).