2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C34H52N6O8 — CID 174237768

About 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 174237768) has the molecular formula C34H52N6O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 174237768
• Molecular Formula: C34H52N6O8
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.38
• IUPAC Name: 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CN(CCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(CO)C(=O)O)C1CC2CCC1C2
• InChI: InChI=1S/C34H52N6O8/c1-34(2,3)24-12-10-22(11-13-24)31(45)37-18-29(43)35-17-28(42)36-19-30(44)38-25(32(46)39-26(20-41)33(47)48)7-5-6-14-40(4)27-16-21-8-9-23(27)15-21/h10-13,21,23,25-27,41H,5-9,14-20H2,1-4H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)(H,47,48)
• InChIKey: BQYATMPQAYFGIX-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 206.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 174237768) is 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CN(CCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(CO)C(=O)O)C1CC2CCC1C2.

What is the InChIKey of 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is BQYATMPQAYFGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N6O8/c1-34(2,3)24-12-10-22(11-13-24)31(45)37-18-29(43)35-17-28(42)36-19-30(44)38-25(32(46)39-26(20-41)33(47)48)7-5-6-14-40(4)27-16-21-8-9-23(27)15-21/h10-13,21,23,25-27,41H,5-9,14-20H2,1-4H3,(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,39,46)(H,47,48).

What are the key properties of 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 672.82 g/mol, XLogP of 0.28, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-bicyclo[2.2.1]heptanyl(methyl)amino]-2-[[2-[[2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 174237768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).