(2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C45H59N9O5 — CID 167439516

About (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 167439516) has the molecular formula C45H59N9O5 and a molecular weight of 806.03 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 167439516
• Molecular Formula: C45H59N9O5
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.46
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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)c1cn3ccccc3n1)C2
• InChI: InChI=1S/C45H59N9O5/c1-31(2)25-36(51-42(57)37(27-33-15-7-4-8-16-33)50-40(55)34(47)26-32-13-5-3-6-14-32)41(56)49-35(17-9-11-21-46)43(58)52-23-19-45(20-24-52)29-54(30-45)44(59)38-28-53-22-12-10-18-39(53)48-38/h3-8,10,12-16,18,22,28,31,34-37H,9,11,17,19-21,23-27,29-30,46-47H2,1-2H3,(H,49,56)(H,50,55)(H,51,57)/t34-,35-,36-,37-/m1/s1
• InChIKey: NJROHKMZTOPMGU-LPYGTTGFSA-N
• XLogP: 2.84
• TPSA: 197.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 167439516) is (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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)c1cn3ccccc3n1)C2.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is NJROHKMZTOPMGU-LPYGTTGFSA-N. The full InChI is InChI=1S/C45H59N9O5/c1-31(2)25-36(51-42(57)37(27-33-15-7-4-8-16-33)50-40(55)34(47)26-32-13-5-3-6-14-32)41(56)49-35(17-9-11-21-46)43(58)52-23-19-45(20-24-52)29-54(30-45)44(59)38-28-53-22-12-10-18-39(53)48-38/h3-8,10,12-16,18,22,28,31,34-37H,9,11,17,19-21,23-27,29-30,46-47H2,1-2H3,(H,49,56)(H,50,55)(H,51,57)/t34-,35-,36-,37-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 806.03 g/mol, XLogP of 2.84, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[2-(imidazo[1,2-a]pyridine-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167439516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).