methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate

C41H48N8O7 — CID 101387253

About methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate

methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 101387253) has the molecular formula C41H48N8O7 and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
• PubChem CID: 101387253
• Molecular Formula: C41H48N8O7
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.36
• IUPAC Name: methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc(C(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nn2)nn1
• InChI: InChI=1S/C41H48N8O7/c1-41(2,3)56-40(53)43-32(22-14-15-23-42-39(52)55-28-31-20-12-7-13-21-31)37(50)34-27-48(47-45-34)35(24-29-16-8-5-9-17-29)33-26-49(46-44-33)36(38(51)54-4)25-30-18-10-6-11-19-30/h5-13,16-21,26-27,32,35-36H,14-15,22-25,28H2,1-4H3,(H,42,52)(H,43,53)/t32-,35-,36-/m0/s1
• InChIKey: QBPMIPAGOGJSKA-PUBVIUOISA-N
• XLogP: 5.83
• TPSA: 181.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate (CID 101387253) is methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc(C(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nn2)nn1.

What is the InChIKey of methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?

The InChIKey is QBPMIPAGOGJSKA-PUBVIUOISA-N. The full InChI is InChI=1S/C41H48N8O7/c1-41(2,3)56-40(53)43-32(22-14-15-23-42-39(52)55-28-31-20-12-7-13-21-31)37(50)34-27-48(47-45-34)35(24-29-16-8-5-9-17-29)33-26-49(46-44-33)36(38(51)54-4)25-30-18-10-6-11-19-30/h5-13,16-21,26-27,32,35-36H,14-15,22-25,28H2,1-4H3,(H,42,52)(H,43,53)/t32-,35-,36-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?

methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 764.88 g/mol, XLogP of 5.83, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 101387253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).