(3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide

C31H53N5O5 — CID 143359684

About (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide

(3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide (PubChem CID 143359684) has the molecular formula C31H53N5O5 and a molecular weight of 575.80 g/mol. Its IUPAC name is (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide.

Molecular Properties

• Compound Name: (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide
• PubChem CID: 143359684
• Molecular Formula: C31H53N5O5
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.40
• IUPAC Name: (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide
• SMILES: C#CCCC(NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC)C1CCCCC1)C(C)=O.C=CCNC=O.CC
• InChI: InChI=1S/C25H40N4O4.C4H7NO.C2H6/c1-6-7-13-20(17(4)30)27-23(31)22-19(16(2)3)14-15-29(22)24(32)21(28-25(33)26-5)18-11-9-8-10-12-18;1-2-3-5-4-6;1-2/h1,16,18-22H,7-15H2,2-5H3,(H,27,31)(H2,26,28,33);2,4H,1,3H2,(H,5,6);1-2H3/t19-,20?,21?,22?;;/m1../s1
• InChIKey: JKDDLKNSUVJBEB-IDXSGUGQSA-N
• XLogP: 3.17
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide?

The IUPAC name of (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide (CID 143359684) is (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide.

What is the SMILES notation for (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide?

The canonical SMILES for (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide is C#CCCC(NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC)C1CCCCC1)C(C)=O.C=CCNC=O.CC.

What is the InChIKey of (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide?

The InChIKey is JKDDLKNSUVJBEB-IDXSGUGQSA-N. The full InChI is InChI=1S/C25H40N4O4.C4H7NO.C2H6/c1-6-7-13-20(17(4)30)27-23(31)22-19(16(2)3)14-15-29(22)24(32)21(28-25(33)26-5)18-11-9-8-10-12-18;1-2-3-5-4-6;1-2/h1,16,18-22H,7-15H2,2-5H3,(H,27,31)(H2,26,28,33);2,4H,1,3H2,(H,5,6);1-2H3/t19-,20?,21?,22?;;/m1../s1.

What are the key properties of (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide?

(3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide has a molecular weight of 575.80 g/mol, XLogP of 3.17, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide is sourced from PubChem (CID 143359684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).