3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

C28H42N7O8PS — CID 90738060

About 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide

3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (PubChem CID 90738060) has the molecular formula C28H42N7O8PS and a molecular weight of 667.73 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
• PubChem CID: 90738060
• Molecular Formula: C28H42N7O8PS
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.26
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
• SMILES: CNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.CN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
• InChI: InChI=1S/C14H22N4O4.C14H20N3O4PS/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21;1-15-10(14(21)22-23)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19);5-6,10,15H,2-4,7-9H2,1H3,(H,16,18)/t;10-/m.0/s1
• InChIKey: BWTHVFVWQOBNHS-CICJTZRQSA-N
• XLogP: -1.23
• TPSA: 217.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide (CID 90738060) is 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is CNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.CN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?

The InChIKey is BWTHVFVWQOBNHS-CICJTZRQSA-N. The full InChI is InChI=1S/C14H22N4O4.C14H20N3O4PS/c1-16-10(14(15)22)4-2-3-8-17-11(19)7-9-18-12(20)5-6-13(18)21;1-15-10(14(21)22-23)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10,16H,2-4,7-9H2,1H3,(H2,15,22)(H,17,19);5-6,10,15H,2-4,7-9H2,1H3,(H,16,18)/t;10-/m.0/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide has a molecular weight of 667.73 g/mol, XLogP of -1.23, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide is sourced from PubChem (CID 90738060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).