4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid

C44H70N8O8 — CID 166697300

About 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 166697300) has the molecular formula C44H70N8O8 and a molecular weight of 839.09 g/mol. Its IUPAC name is 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 166697300
• Molecular Formula: C44H70N8O8
• Molecular Weight: 839.09 g/mol
• Exact Mass: 838.53
• IUPAC Name: 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: COCNCOC(C)(C)CCNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C44H70N8O8/c1-31(2)26-36(51-40(55)37(28-33-16-10-7-11-17-33)50-38(53)34(45)27-32-14-8-6-9-15-32)39(54)49-35(41(56)52-24-20-44(46,21-25-52)42(57)58)18-12-13-22-47-23-19-43(3,4)60-30-48-29-59-5/h6-11,14-17,31,34-37,47-48H,12-13,18-30,45-46H2,1-5H3,(H,49,54)(H,50,53)(H,51,55)(H,57,58)/t34-,35-,36-,37-/m1/s1
• InChIKey: CBJSZIRFYCVGMW-LPYGTTGFSA-N
• XLogP: 1.80
• TPSA: 239.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.09
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 166697300) is 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid is COCNCOC(C)(C)CCNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is CBJSZIRFYCVGMW-LPYGTTGFSA-N. The full InChI is InChI=1S/C44H70N8O8/c1-31(2)26-36(51-40(55)37(28-33-16-10-7-11-17-33)50-38(53)34(45)27-32-14-8-6-9-15-32)39(54)49-35(41(56)52-24-20-44(46,21-25-52)42(57)58)18-12-13-22-47-23-19-43(3,4)60-30-48-29-59-5/h6-11,14-17,31,34-37,47-48H,12-13,18-30,45-46H2,1-5H3,(H,49,54)(H,50,53)(H,51,55)(H,57,58)/t34-,35-,36-,37-/m1/s1.

What are the key properties of 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 839.09 g/mol, XLogP of 1.80, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[[3-[(methoxymethylamino)methoxy]-3-methylbutyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166697300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).