4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid

C39H58N6O6 — CID 139426576

About 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid

4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid (PubChem CID 139426576) has the molecular formula C39H58N6O6 and a molecular weight of 706.93 g/mol. Its IUPAC name is 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid
• PubChem CID: 139426576
• Molecular Formula: C39H58N6O6
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.44
• IUPAC Name: 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CCCC(=O)O)CC1
• InChI: InChI=1S/C39H58N6O6/c1-27(2)24-33(37(49)42-32(17-9-10-21-40)39(51)45-22-19-28(20-23-45)16-11-18-35(46)47)44-38(50)34(26-30-14-7-4-8-15-30)43-36(48)31(41)25-29-12-5-3-6-13-29/h3-8,12-15,27-28,31-34H,9-11,16-26,40-41H2,1-2H3,(H,42,49)(H,43,48)(H,44,50)(H,46,47)/t31-,32-,33-,34-/m1/s1
• InChIKey: GOHWBUCFUBCDMH-YFRBGRBWSA-N
• XLogP: 2.92
• TPSA: 196.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid?

The IUPAC name of 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid (CID 139426576) is 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid.

What is the SMILES notation for 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid?

The canonical SMILES for 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CCCC(=O)O)CC1.

What is the InChIKey of 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid?

The InChIKey is GOHWBUCFUBCDMH-YFRBGRBWSA-N. The full InChI is InChI=1S/C39H58N6O6/c1-27(2)24-33(37(49)42-32(17-9-10-21-40)39(51)45-22-19-28(20-23-45)16-11-18-35(46)47)44-38(50)34(26-30-14-7-4-8-15-30)43-36(48)31(41)25-29-12-5-3-6-13-29/h3-8,12-15,27-28,31-34H,9-11,16-26,40-41H2,1-2H3,(H,42,49)(H,43,48)(H,44,50)(H,46,47)/t31-,32-,33-,34-/m1/s1.

What are the key properties of 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid?

4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 706.93 g/mol, XLogP of 2.92, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 139426576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).