benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate

C48H64N4O11 — CID 135009315

About benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate

benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate (PubChem CID 135009315) has the molecular formula C48H64N4O11 and a molecular weight of 873.06 g/mol. Its IUPAC name is benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate
• PubChem CID: 135009315
• Molecular Formula: C48H64N4O11
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.46
• IUPAC Name: benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)O[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)CC(=O)O[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)[C@@H](C)CC
• InChI: InChI=1S/C48H64N4O11/c1-10-32(3)41(44(56)51(8)30-40(54)62-38(28-35-23-17-13-18-24-35)46(58)60-31-36-25-19-14-20-26-36)49-43(55)37(27-34-21-15-12-16-22-34)61-39(53)29-52(9)45(57)42(33(4)11-2)50-47(59)63-48(5,6)7/h12-26,32-33,37-38,41-42H,10-11,27-31H2,1-9H3,(H,49,55)(H,50,59)/t32-,33-,37+,38+,41-,42-/m0/s1
• InChIKey: VXUXSXHFUIHELS-XGMTZAGISA-N
• XLogP: 5.43
• TPSA: 186.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate?

The IUPAC name of benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate (CID 135009315) is benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate.

What is the SMILES notation for benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate?

The canonical SMILES for benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)O[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)CC(=O)O[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)[C@@H](C)CC.

What is the InChIKey of benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate?

The InChIKey is VXUXSXHFUIHELS-XGMTZAGISA-N. The full InChI is InChI=1S/C48H64N4O11/c1-10-32(3)41(44(56)51(8)30-40(54)62-38(28-35-23-17-13-18-24-35)46(58)60-31-36-25-19-14-20-26-36)49-43(55)37(27-34-21-15-12-16-22-34)61-39(53)29-52(9)45(57)42(33(4)11-2)50-47(59)63-48(5,6)7/h12-26,32-33,37-38,41-42H,10-11,27-31H2,1-9H3,(H,49,55)(H,50,59)/t32-,33-,37+,38+,41-,42-/m0/s1.

What are the key properties of benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate?

benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate has a molecular weight of 873.06 g/mol, XLogP of 5.43, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-2-[2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 135009315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).