2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

C40H57N7O6 — CID 145185938

About 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid (PubChem CID 145185938) has the molecular formula C40H57N7O6 and a molecular weight of 731.94 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• PubChem CID: 145185938
• Molecular Formula: C40H57N7O6
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.44
• IUPAC Name: 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• SMILES: NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)CCCCC1)C(=O)N1CC2CCC(C1)N(CC(=O)O)C2
• InChI: InChI=1S/C40H57N7O6/c41-21-11-8-16-33(38(52)47-25-30-17-18-31(26-47)46(24-30)27-35(48)49)44-39(53)40(19-9-3-10-20-40)45-37(51)34(23-29-14-6-2-7-15-29)43-36(50)32(42)22-28-12-4-1-5-13-28/h1-2,4-7,12-15,30-34H,3,8-11,16-27,41-42H2,(H,43,50)(H,44,53)(H,45,51)(H,48,49)
• InChIKey: MQOUKYJYZTYCRU-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 200.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	1.72
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-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid?

The IUPAC name of 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid (CID 145185938) is 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid.

What is the SMILES notation for 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid?

The canonical SMILES for 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid is NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)CCCCC1)C(=O)N1CC2CCC(C1)N(CC(=O)O)C2.

What is the InChIKey of 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid?

The InChIKey is MQOUKYJYZTYCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N7O6/c41-21-11-8-16-33(38(52)47-25-30-17-18-31(26-47)46(24-30)27-35(48)49)44-39(53)40(19-9-3-10-20-40)45-37(51)34(23-29-14-6-2-7-15-29)43-36(50)32(42)22-28-12-4-1-5-13-28/h1-2,4-7,12-15,30-34H,3,8-11,16-27,41-42H2,(H,43,50)(H,44,53)(H,45,51)(H,48,49).

What are the key properties of 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid?

2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid has a molecular weight of 731.94 g/mol, XLogP of 1.72, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-2-[[1-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]hexanoyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid is sourced from PubChem (CID 145185938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).