[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid

C34H43N4O7P — CID 73354293

About [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid

[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 73354293) has the molecular formula C34H43N4O7P and a molecular weight of 650.71 g/mol. Its IUPAC name is [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
• PubChem CID: 73354293
• Molecular Formula: C34H43N4O7P
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.29
• IUPAC Name: [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
• SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C34H43N4O7P/c1-34(18-26-19-35-28-10-6-5-9-27(26)28,38-33(41)45-31-24-14-21-13-22(16-24)17-25(31)15-21)32(40)36-20-29(23-7-3-2-4-8-23)37-30(39)11-12-46(42,43)44/h2-10,19,21-22,24-25,29,31,35H,11-18,20H2,1H3,(H,36,40)(H,37,39)(H,38,41)(H2,42,43,44)/t21?,22?,24?,25?,29-,31?,34-/m1/s1
• InChIKey: GFBTWANHBBFKAB-RYKRAMJASA-N
• XLogP: 4.56
• TPSA: 169.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid (CID 73354293) is [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1.

What is the InChIKey of [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid?

The InChIKey is GFBTWANHBBFKAB-RYKRAMJASA-N. The full InChI is InChI=1S/C34H43N4O7P/c1-34(18-26-19-35-28-10-6-5-9-27(26)28,38-33(41)45-31-24-14-21-13-22(16-24)17-25(31)15-21)32(40)36-20-29(23-7-3-2-4-8-23)37-30(39)11-12-46(42,43)44/h2-10,19,21-22,24-25,29,31,35H,11-18,20H2,1H3,(H,36,40)(H,37,39)(H,38,41)(H2,42,43,44)/t21?,22?,24?,25?,29-,31?,34-/m1/s1.

What are the key properties of [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid?

[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 650.71 g/mol, XLogP of 4.56, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 73354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).