4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene

C34H55N5O6 — CID 178176305

About 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene

4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene (PubChem CID 178176305) has the molecular formula C34H55N5O6 and a molecular weight of 629.84 g/mol. Its IUPAC name is 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene
• PubChem CID: 178176305
• Molecular Formula: C34H55N5O6
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.42
• IUPAC Name: 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene
• SMILES: CN(CC=O)C(=O)OC(C)(C)C.CNC(C(=O)N1CC(NC(C)=O)CC1C(N)=O)C1CCCCC1.c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H28N4O3.C10H12.C8H15NO3/c1-10(21)19-12-8-13(15(17)22)20(9-12)16(23)14(18-2)11-6-4-3-5-7-11;1-2-6-10-8-4-3-7-9(10)5-1;1-8(2,3)12-7(11)9(4)5-6-10/h11-14,18H,3-9H2,1-2H3,(H2,17,22)(H,19,21);1-2,5-6H,3-4,7-8H2;6H,5H2,1-4H3
• InChIKey: JXCWJFRXRXOMFI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 151.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene (CID 178176305) is 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene is CN(CC=O)C(=O)OC(C)(C)C.CNC(C(=O)N1CC(NC(C)=O)CC1C(N)=O)C1CCCCC1.c1ccc2c(c1)CCCC2.

What is the InChIKey of 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene?

The InChIKey is JXCWJFRXRXOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.C10H12.C8H15NO3/c1-10(21)19-12-8-13(15(17)22)20(9-12)16(23)14(18-2)11-6-4-3-5-7-11;1-2-6-10-8-4-3-7-9(10)5-1;1-8(2,3)12-7(11)9(4)5-6-10/h11-14,18H,3-9H2,1-2H3,(H2,17,22)(H,19,21);1-2,5-6H,3-4,7-8H2;6H,5H2,1-4H3.

What are the key properties of 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene?

4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene has a molecular weight of 629.84 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-1-[2-cyclohexyl-2-(methylamino)acetyl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 178176305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).