(3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid

C41H60N8O7 — CID 167439469

About (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid

(3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid (PubChem CID 167439469) has the molecular formula C41H60N8O7 and a molecular weight of 776.98 g/mol. Its IUPAC name is (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid
• PubChem CID: 167439469
• Molecular Formula: C41H60N8O7
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.46
• IUPAC Name: (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic 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)N1CCC2(CC1)CN(C(=O)[C@H](N)CC(=O)O)C2
• InChI: InChI=1S/C41H60N8O7/c1-27(2)21-33(47-38(54)34(23-29-13-7-4-8-14-29)46-36(52)30(43)22-28-11-5-3-6-12-28)37(53)45-32(15-9-10-18-42)40(56)48-19-16-41(17-20-48)25-49(26-41)39(55)31(44)24-35(50)51/h3-8,11-14,27,30-34H,9-10,15-26,42-44H2,1-2H3,(H,45,53)(H,46,52)(H,47,54)(H,50,51)/t30-,31-,32-,33-,34-/m1/s1
• InChIKey: XLWZWFOFPUGBAV-SLXQPGMDSA-N
• XLogP: 0.68
• TPSA: 243.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
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 (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid (CID 167439469) is (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic 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)N1CCC2(CC1)CN(C(=O)[C@H](N)CC(=O)O)C2.

What is the InChIKey of (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid?

The InChIKey is XLWZWFOFPUGBAV-SLXQPGMDSA-N. The full InChI is InChI=1S/C41H60N8O7/c1-27(2)21-33(47-38(54)34(23-29-13-7-4-8-14-29)46-36(52)30(43)22-28-11-5-3-6-12-28)37(53)45-32(15-9-10-18-42)40(56)48-19-16-41(17-20-48)25-49(26-41)39(55)31(44)24-35(50)51/h3-8,11-14,27,30-34H,9-10,15-26,42-44H2,1-2H3,(H,45,53)(H,46,52)(H,47,54)(H,50,51)/t30-,31-,32-,33-,34-/m1/s1.

What are the key properties of (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid?

(3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid has a molecular weight of 776.98 g/mol, XLogP of 0.68, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).