1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C26H38N4O3 — CID 156857207

About 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 156857207) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 156857207
• Molecular Formula: C26H38N4O3
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.29
• IUPAC Name: 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C26H38N4O3/c1-27-17-23(31)29-24(19-10-3-2-4-11-19)26(33)30-16-8-15-22(30)25(32)28-21-14-7-12-18-9-5-6-13-20(18)21/h5-6,9,13,19,21-22,24,27H,2-4,7-8,10-12,14-17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: BZWNMNKRXOEVNJ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 156857207) is 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CNCC(=O)NC(C(=O)N1CCCC1C(=O)NC1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is BZWNMNKRXOEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-27-17-23(31)29-24(19-10-3-2-4-11-19)26(33)30-16-8-15-22(30)25(32)28-21-14-7-12-18-9-5-6-13-20(18)21/h5-6,9,13,19,21-22,24,27H,2-4,7-8,10-12,14-17H2,1H3,(H,28,32)(H,29,31).

What are the key properties of 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 156857207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).