(2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C46H61N7O5 — CID 167439519

About (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 167439519) has the molecular formula C46H61N7O5 and a molecular weight of 792.04 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 167439519
• Molecular Formula: C46H61N7O5
• Molecular Weight: 792.04 g/mol
• Exact Mass: 791.47
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• 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)N1CCC2(CC1)CN(C(=O)C=Cc1ccccc1)C2
• InChI: InChI=1S/C46H61N7O5/c1-33(2)28-39(51-44(57)40(30-36-18-10-5-11-19-36)50-42(55)37(48)29-35-16-8-4-9-17-35)43(56)49-38(20-12-13-25-47)45(58)52-26-23-46(24-27-52)31-53(32-46)41(54)22-21-34-14-6-3-7-15-34/h3-11,14-19,21-22,33,37-40H,12-13,20,23-32,47-48H2,1-2H3,(H,49,56)(H,50,55)(H,51,57)/t37-,38-,39-,40-/m1/s1
• InChIKey: RFUWJGAPCUSQEM-JUFVCXMFSA-N
• XLogP: 3.59
• TPSA: 179.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.04
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 167439519) is (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide 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)N1CCC2(CC1)CN(C(=O)C=Cc1ccccc1)C2.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is RFUWJGAPCUSQEM-JUFVCXMFSA-N. The full InChI is InChI=1S/C46H61N7O5/c1-33(2)28-39(51-44(57)40(30-36-18-10-5-11-19-36)50-42(55)37(48)29-35-16-8-4-9-17-35)43(56)49-38(20-12-13-25-47)45(58)52-26-23-46(24-27-52)31-53(32-46)41(54)22-21-34-14-6-3-7-15-34/h3-11,14-19,21-22,33,37-40H,12-13,20,23-32,47-48H2,1-2H3,(H,49,56)(H,50,55)(H,51,57)/t37-,38-,39-,40-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 792.04 g/mol, XLogP of 3.59, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167439519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).