1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane

C30H66N4O5 — CID 143104570

About 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane

1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane (PubChem CID 143104570) has the molecular formula C30H66N4O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane.

Molecular Properties

• Compound Name: 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane
• PubChem CID: 143104570
• Molecular Formula: C30H66N4O5
• Molecular Weight: 562.88 g/mol
• Exact Mass: 562.50
• IUPAC Name: 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane
• SMILES: CC.CC.CC.CC(=O)N(C)CC(NC(=O)NCC(=O)N1CCCC1C(=O)O)C(C)(C)C.CC(C)C.CCC
• InChI: InChI=1S/C17H30N4O5.C4H10.C3H8.3C2H6/c1-11(22)20(5)10-13(17(2,3)4)19-16(26)18-9-14(23)21-8-6-7-12(21)15(24)25;1-4(2)3;1-3-2;3*1-2/h12-13H,6-10H2,1-5H3,(H,24,25)(H2,18,19,26);4H,1-3H3;3H2,1-2H3;3*1-2H3
• InChIKey: QWJASXCSWIHIFX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.88
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane?

The IUPAC name of 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane (CID 143104570) is 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane.

What is the SMILES notation for 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane?

The canonical SMILES for 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane is CC.CC.CC.CC(=O)N(C)CC(NC(=O)NCC(=O)N1CCCC1C(=O)O)C(C)(C)C.CC(C)C.CCC.

What is the InChIKey of 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane?

The InChIKey is QWJASXCSWIHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5.C4H10.C3H8.3C2H6/c1-11(22)20(5)10-13(17(2,3)4)19-16(26)18-9-14(23)21-8-6-7-12(21)15(24)25;1-4(2)3;1-3-2;3*1-2/h12-13H,6-10H2,1-5H3,(H,24,25)(H2,18,19,26);4H,1-3H3;3H2,1-2H3;3*1-2H3.

What are the key properties of 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane?

1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane has a molecular weight of 562.88 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[acetyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxylic acid;ethane;2-methylpropane;propane is sourced from PubChem (CID 143104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).