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

C34H40N4O6 — CID 14802543

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

3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid (PubChem CID 14802543) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
• PubChem CID: 14802543
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
• SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C34H40N4O6/c1-34(17-25-18-35-27-10-6-5-9-26(25)27,38-33(43)44-31-23-12-20-11-21(14-23)15-24(31)13-20)32(42)36-19-28(22-7-3-2-4-8-22)37-29(39)16-30(40)41/h2-10,18,20-21,23-24,28,31,35H,11-17,19H2,1H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t20?,21?,23?,24?,28-,31?,34+/m0/s1
• InChIKey: DPOQSDFDUVHEKD-YBEZODOLSA-N
• XLogP: 4.47
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid (CID 14802543) is 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid.

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

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

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

The InChIKey is DPOQSDFDUVHEKD-YBEZODOLSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-34(17-25-18-35-27-10-6-5-9-26(25)27,38-33(43)44-31-23-12-20-11-21(14-23)15-24(31)13-20)32(42)36-19-28(22-7-3-2-4-8-22)37-29(39)16-30(40)41/h2-10,18,20-21,23-24,28,31,35H,11-17,19H2,1H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41)/t20?,21?,23?,24?,28-,31?,34+/m0/s1.

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

3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid has a molecular weight of 600.72 g/mol, XLogP of 4.47, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 14802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).