3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide

C20H31N4O7PS — CID 58587499

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide (PubChem CID 58587499) has the molecular formula C20H31N4O7PS and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 58587499
• Molecular Formula: C20H31N4O7PS
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
• InChI: InChI=1S/C20H31N4O7PS/c1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28/h5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1
• InChIKey: OEOFPNZGKYXLRN-HNNXBMFYSA-N
• XLogP: -0.74
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide (CID 58587499) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?

The InChIKey is OEOFPNZGKYXLRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N4O7PS/c1-21-15(20(29)32-33)4-2-3-8-22-17(26)14-31-13-12-30-11-9-23-16(25)7-10-24-18(27)5-6-19(24)28/h5-6,15,21H,2-4,7-14H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide has a molecular weight of 502.53 g/mol, XLogP of -0.74, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 58587499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).