(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid

C33H37IN6O5 — CID 70682643

About (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid

(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid (PubChem CID 70682643) has the molecular formula C33H37IN6O5 and a molecular weight of 722.60 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid
• PubChem CID: 70682643
• Molecular Formula: C33H37IN6O5
• Molecular Weight: 722.60 g/mol
• Exact Mass: 722.19
• IUPAC Name: (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid
• SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c([125I])c1
• InChI: InChI=1S/C33H37IN6O5/c1-33(16-23-17-36-27-5-3-2-4-25(23)27,38-32(44)45-30-21-9-19-8-20(11-21)12-22(30)10-19)31(43)37-24(15-29(41)42)13-18-6-7-28(39-40-35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16H2,1H3,(H,37,43)(H,38,44)(H,41,42)/t19?,20?,21?,22?,24-,30?,33-/m1/s1/i34-2
• InChIKey: RBKOVSVWZBUZBV-FBVTZSEWSA-N
• XLogP: 6.77
• TPSA: 169.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid (CID 70682643) is (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c([125I])c1.

What is the InChIKey of (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid?

The InChIKey is RBKOVSVWZBUZBV-FBVTZSEWSA-N. The full InChI is InChI=1S/C33H37IN6O5/c1-33(16-23-17-36-27-5-3-2-4-25(23)27,38-32(44)45-30-21-9-19-8-20(11-21)12-22(30)10-19)31(43)37-24(15-29(41)42)13-18-6-7-28(39-40-35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16H2,1H3,(H,37,43)(H,38,44)(H,41,42)/t19?,20?,21?,22?,24-,30?,33-/m1/s1/i34-2.

What are the key properties of (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid?

(3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid has a molecular weight of 722.60 g/mol, XLogP of 6.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-(4-azido-3-(125I)iodophenyl)butanoic acid is sourced from PubChem (CID 70682643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).