2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

C37H51N7O6 — CID 146328225

About 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid

2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (PubChem CID 146328225) has the molecular formula C37H51N7O6 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
• PubChem CID: 146328225
• Molecular Formula: C37H51N7O6
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.39
• IUPAC Name: 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
• SMILES: NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)CCCC1)C(=O)N1C2CC1CN(CC(=O)O)C2
• InChI: InChI=1S/C37H51N7O6/c38-18-10-7-15-30(35(49)44-27-21-28(44)23-43(22-27)24-32(45)46)41-36(50)37(16-8-9-17-37)42-34(48)31(20-26-13-5-2-6-14-26)40-33(47)29(39)19-25-11-3-1-4-12-25/h1-6,11-14,27-31H,7-10,15-24,38-39H2,(H,40,47)(H,41,50)(H,42,48)(H,45,46)
• InChIKey: LHSCZDPFLHFZHB-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 200.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
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-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?

The IUPAC name of 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid (CID 146328225) is 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?

The canonical SMILES for 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)CCCC1)C(=O)N1C2CC1CN(CC(=O)O)C2.

What is the InChIKey of 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?

The InChIKey is LHSCZDPFLHFZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O6/c38-18-10-7-15-30(35(49)44-27-21-28(44)23-43(22-27)24-32(45)46)41-36(50)37(16-8-9-17-37)42-34(48)31(20-26-13-5-2-6-14-26)40-33(47)29(39)19-25-11-3-1-4-12-25/h1-6,11-14,27-31H,7-10,15-24,38-39H2,(H,40,47)(H,41,50)(H,42,48)(H,45,46).

What are the key properties of 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid?

2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid has a molecular weight of 689.86 g/mol, XLogP of 0.70, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclopentanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid is sourced from PubChem (CID 146328225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).