1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane

C36H57N5O5 — CID 143360793

About 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143360793) has the molecular formula C36H57N5O5 and a molecular weight of 639.88 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143360793
• Molecular Formula: C36H57N5O5
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.44
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C.CC.CCC.CCC
• InChI: InChI=1S/C28H35N5O5.2C3H8.C2H6/c1-4-6-12-21(24(34)26(36)30-14-5-2)31-25(35)22-13-9-15-33(22)27(37)23(32-28(38)29-3)20-16-18-10-7-8-11-19(18)17-20;2*1-3-2;1-2/h1,5,7-8,10-11,20-23H,2,6,9,12-17H2,3H3,(H,30,36)(H,31,35)(H2,29,32,38);2*3H2,1-2H3;1-2H3
• InChIKey: VNSLMYDFLGTCLK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane (CID 143360793) is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C1Cc2ccccc2C1)C(=O)C(=O)NCC=C.CC.CCC.CCC.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is VNSLMYDFLGTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5.2C3H8.C2H6/c1-4-6-12-21(24(34)26(36)30-14-5-2)31-25(35)22-13-9-15-33(22)27(37)23(32-28(38)29-3)20-16-18-10-7-8-11-19(18)17-20;2*1-3-2;1-2/h1,5,7-8,10-11,20-23H,2,6,9,12-17H2,3H3,(H,30,36)(H,31,35)(H2,29,32,38);2*3H2,1-2H3;1-2H3.

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 639.88 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143360793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).