methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C37H39N7O6 — CID 177383451

About methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 177383451) has the molecular formula C37H39N7O6 and a molecular weight of 677.76 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 177383451
• Molecular Formula: C37H39N7O6
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.30
• IUPAC Name: methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C\Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H39N7O6/c1-24-19-25(2)41-37(40-24)39-22-31(44-33(46)28-17-11-6-12-18-28)35(48)43-29(20-26-13-7-4-8-14-26)34(47)38-23-32(45)42-30(36(49)50-3)21-27-15-9-5-10-16-27/h4-19,22,29-30H,20-21,23H2,1-3H3,(H,38,47)(H,42,45)(H,43,48)(H,44,46)(H,39,40,41)/b31-22+/t29-,30-/m0/s1
• InChIKey: IHGQHXKRTKPAGR-ZRICXISPSA-N
• XLogP: 2.52
• TPSA: 180.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 177383451) is methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C\Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is IHGQHXKRTKPAGR-ZRICXISPSA-N. The full InChI is InChI=1S/C37H39N7O6/c1-24-19-25(2)41-37(40-24)39-22-31(44-33(46)28-17-11-6-12-18-28)35(48)43-29(20-26-13-7-4-8-14-26)34(47)38-23-32(45)42-30(36(49)50-3)21-27-15-9-5-10-16-27/h4-19,22,29-30H,20-21,23H2,1-3H3,(H,38,47)(H,42,45)(H,43,48)(H,44,46)(H,39,40,41)/b31-22+/t29-,30-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 677.76 g/mol, XLogP of 2.52, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 177383451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).