benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid

C34H52N4O8Si — CID 66878847

About benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid

benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid (PubChem CID 66878847) has the molecular formula C34H52N4O8Si and a molecular weight of 672.90 g/mol. Its IUPAC name is benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid
• PubChem CID: 66878847
• Molecular Formula: C34H52N4O8Si
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.36
• IUPAC Name: benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)NCCN(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C34H52N4O8Si/c1-33(2,3)45-31(41)37-28(29(39)35-19-20-38(32(42)43)23-25-15-11-9-12-16-25)21-27(46-47(7,8)34(4,5)6)22-36-30(40)44-24-26-17-13-10-14-18-26/h9-18,27-28H,19-24H2,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t27-,28+/m1/s1
• InChIKey: RBMWMLZAAKUTKM-IZLXSDGUSA-N
• XLogP: 5.88
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	5.88
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 benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid?

The IUPAC name of benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid (CID 66878847) is benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid.

What is the SMILES notation for benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid?

The canonical SMILES for benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)NCCN(Cc1ccccc1)C(=O)O.

What is the InChIKey of benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid?

The InChIKey is RBMWMLZAAKUTKM-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H52N4O8Si/c1-33(2,3)45-31(41)37-28(29(39)35-19-20-38(32(42)43)23-25-15-11-9-12-16-25)21-27(46-47(7,8)34(4,5)6)22-36-30(40)44-24-26-17-13-10-14-18-26/h9-18,27-28H,19-24H2,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t27-,28+/m1/s1.

What are the key properties of benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid?

benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid has a molecular weight of 672.90 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 66878847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).