methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate

C37H39N5O7 — CID 101447943

About methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate

methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate (PubChem CID 101447943) has the molecular formula C37H39N5O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate
• PubChem CID: 101447943
• Molecular Formula: C37H39N5O7
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.28
• IUPAC Name: methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate
• SMILES: C=C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C#N)cc2)cc1)C(=O)OC
• InChI: InChI=1S/C37H39N5O7/c1-23(40-34(44)31(42-36(46)49-37(2,3)4)19-27-21-39-30-9-7-6-8-29(27)30)33(43)41-32(35(45)47-5)18-24-14-16-28(17-15-24)48-22-26-12-10-25(20-38)11-13-26/h6-17,21,31-32,39H,1,18-19,22H2,2-5H3,(H,40,44)(H,41,43)(H,42,46)/t31-,32-/m0/s1
• InChIKey: VMBIHSJBKQODCE-ACHIHNKUSA-N
• XLogP: 4.58
• TPSA: 171.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate (CID 101447943) is methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate is C=C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C#N)cc2)cc1)C(=O)OC.

What is the InChIKey of methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate?

The InChIKey is VMBIHSJBKQODCE-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H39N5O7/c1-23(40-34(44)31(42-36(46)49-37(2,3)4)19-27-21-39-30-9-7-6-8-29(27)30)33(43)41-32(35(45)47-5)18-24-14-16-28(17-15-24)48-22-26-12-10-25(20-38)11-13-26/h6-17,21,31-32,39H,1,18-19,22H2,2-5H3,(H,40,44)(H,41,43)(H,42,46)/t31-,32-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate?

methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate has a molecular weight of 665.75 g/mol, XLogP of 4.58, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoylamino]propanoate is sourced from PubChem (CID 101447943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).