(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate

C32H34N4O12S2 — CID 59961311

About (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 59961311) has the molecular formula C32H34N4O12S2 and a molecular weight of 730.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 59961311
• Molecular Formula: C32H34N4O12S2
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.16
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: O=C(N[C@@H](CCSSCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
• InChI: InChI=1S/C32H34N4O12S2/c37-25-11-12-26(38)35(25)47-29(41)23(33-31(43)45-19-21-7-3-1-4-8-21)15-17-49-50-18-16-24(30(42)48-36-27(39)13-14-28(36)40)34-32(44)46-20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2,(H,33,43)(H,34,44)/t23-,24-/m0/s1
• InChIKey: LLFNACVLACSWGX-ZEQRLZLVSA-N
• XLogP: 2.95
• TPSA: 204.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate (CID 59961311) is (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate is O=C(N[C@@H](CCSSCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is LLFNACVLACSWGX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H34N4O12S2/c37-25-11-12-26(38)35(25)47-29(41)23(33-31(43)45-19-21-7-3-1-4-8-21)15-17-49-50-18-16-24(30(42)48-36-27(39)13-14-28(36)40)34-32(44)46-20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2,(H,33,43)(H,34,44)/t23-,24-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 730.77 g/mol, XLogP of 2.95, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59961311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).