2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate

C30H51N3O7Si — CID 100982794

About 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate

2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate (PubChem CID 100982794) has the molecular formula C30H51N3O7Si and a molecular weight of 593.84 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate
• PubChem CID: 100982794
• Molecular Formula: C30H51N3O7Si
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C30H51N3O7Si/c1-19(2)17-23(24(34)18-25(35)39-15-16-41(7,8)9)31-28(36)26(20(3)4)32-29(37)27(21(5)6)33-30(38)40-22-13-11-10-12-14-22/h10-14,19-21,23-24,26-27,34H,15-18H2,1-9H3,(H,31,36)(H,32,37)(H,33,38)/t23?,24-,26?,27?/m0/s1
• InChIKey: URVZUYNNMCCLPU-VGIYIHDKSA-N
• XLogP: 4.10
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate?

The IUPAC name of 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate (CID 100982794) is 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate.

What is the SMILES notation for 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate?

The canonical SMILES for 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate is CC(C)CC(NC(=O)C(NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)C(C)C)[C@@H](O)CC(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate?

The InChIKey is URVZUYNNMCCLPU-VGIYIHDKSA-N. The full InChI is InChI=1S/C30H51N3O7Si/c1-19(2)17-23(24(34)18-25(35)39-15-16-41(7,8)9)31-28(36)26(20(3)4)32-29(37)27(21(5)6)33-30(38)40-22-13-11-10-12-14-22/h10-14,19-21,23-24,26-27,34H,15-18H2,1-9H3,(H,31,36)(H,32,37)(H,33,38)/t23?,24-,26?,27?/m0/s1.

What are the key properties of 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate?

2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate has a molecular weight of 593.84 g/mol, XLogP of 4.10, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (3S,4S)-3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]butanoyl]amino]heptanoate is sourced from PubChem (CID 100982794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).