benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

C34H53N3O7Si — CID 67430248

About benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67430248) has the molecular formula C34H53N3O7Si and a molecular weight of 643.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 67430248
• Molecular Formula: C34H53N3O7Si
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.37
• IUPAC Name: benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc(C[C@@H](C(=O)NC(C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C34H53N3O7Si/c1-24(28(36-31(39)44-33(2,3)4)23-43-45(10,11)34(5,6)7)35-30(38)29(21-25-17-19-27(41-9)20-18-25)37(8)32(40)42-22-26-15-13-12-14-16-26/h12-20,24,28-29H,21-23H2,1-11H3,(H,35,38)(H,36,39)/t24?,28?,29-/m0/s1
• InChIKey: AIKBWNBGRKAQDA-KEEXFBPLSA-N
• XLogP: 6.29
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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 benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 67430248) is benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc(C[C@@H](C(=O)NC(C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is AIKBWNBGRKAQDA-KEEXFBPLSA-N. The full InChI is InChI=1S/C34H53N3O7Si/c1-24(28(36-31(39)44-33(2,3)4)23-43-45(10,11)34(5,6)7)35-30(38)29(21-25-17-19-27(41-9)20-18-25)37(8)32(40)42-22-26-15-13-12-14-16-26/h12-20,24,28-29H,21-23H2,1-11H3,(H,35,38)(H,36,39)/t24?,28?,29-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?

benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 643.90 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).