(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen

C20H39N4O7P — CID 172619949

About (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen

(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen (PubChem CID 172619949) has the molecular formula C20H39N4O7P and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen
• PubChem CID: 172619949
• Molecular Formula: C20H39N4O7P
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.26
• IUPAC Name: (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen
• SMILES: CC.C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)P.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H27N4O7P.C2H6.3H2/c1-10(16(26)20-11(2)17(27)21-12(3)18(28)30)19-13(23)6-8-29-9-7-22-14(24)4-5-15(22)25;1-2;;;/h4-5,10-12H,6-9,30H2,1-3H3,(H,19,23)(H,20,26)(H,21,27);1-2H3;3*1H/t10-,11-,12-;;;;/m0..../s1
• InChIKey: JKBQDVFKJYDIOW-NTFWNTCYSA-N
• XLogP: -0.00
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen?

The IUPAC name of (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen (CID 172619949) is (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen.

What is the SMILES notation for (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen?

The canonical SMILES for (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen is CC.C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)P.[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen?

The InChIKey is JKBQDVFKJYDIOW-NTFWNTCYSA-N. The full InChI is InChI=1S/C18H27N4O7P.C2H6.3H2/c1-10(16(26)20-11(2)17(27)21-12(3)18(28)30)19-13(23)6-8-29-9-7-22-14(24)4-5-15(22)25;1-2;;;/h4-5,10-12H,6-9,30H2,1-3H3,(H,19,23)(H,20,26)(H,21,27);1-2H3;3*1H/t10-,11-,12-;;;;/m0..../s1.

What are the key properties of (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen?

(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen has a molecular weight of 478.53 g/mol, XLogP of -0.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phosphanylpropan-2-yl]amino]propan-2-yl]propanamide;ethane;molecular hydrogen is sourced from PubChem (CID 172619949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).