2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate

C43H61N5O6Si — CID 101056220

About 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate

2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate (PubChem CID 101056220) has the molecular formula C43H61N5O6Si and a molecular weight of 772.08 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
• PubChem CID: 101056220
• Molecular Formula: C43H61N5O6Si
• Molecular Weight: 772.08 g/mol
• Exact Mass: 771.44
• IUPAC Name: 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
• SMILES: Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)OCC[Si](C)(C)C)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C43H61N5O6Si/c1-28-12-6-8-15-36(28)47-41(51)44-17-11-10-13-34(25-38(49)53-18-19-55(3,4)5)46-40(50)43(2,26-33-27-45-37-16-9-7-14-35(33)37)48-42(52)54-39-31-21-29-20-30(23-31)24-32(39)22-29/h6-9,12,14-16,27,29-32,34,39,45H,10-11,13,17-26H2,1-5H3,(H,46,50)(H,48,52)(H2,44,47,51)/t29?,30?,31?,32?,34-,39?,43+/m0/s1
• InChIKey: DYSKPXMXNDFVEO-ISWPBEOZSA-N
• XLogP: 8.08
• TPSA: 150.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.08
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?

The IUPAC name of 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate (CID 101056220) is 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate.

What is the SMILES notation for 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?

The canonical SMILES for 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate is Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)OCC[Si](C)(C)C)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?

The InChIKey is DYSKPXMXNDFVEO-ISWPBEOZSA-N. The full InChI is InChI=1S/C43H61N5O6Si/c1-28-12-6-8-15-36(28)47-41(51)44-17-11-10-13-34(25-38(49)53-18-19-55(3,4)5)46-40(50)43(2,26-33-27-45-37-16-9-7-14-35(33)37)48-42(52)54-39-31-21-29-20-30(23-31)24-32(39)22-29/h6-9,12,14-16,27,29-32,34,39,45H,10-11,13,17-26H2,1-5H3,(H,46,50)(H,48,52)(H2,44,47,51)/t29?,30?,31?,32?,34-,39?,43+/m0/s1.

What are the key properties of 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?

2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate has a molecular weight of 772.08 g/mol, XLogP of 8.08, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate is sourced from PubChem (CID 101056220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).