methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

C36H48Cl2N7O9P — CID 155239215

About methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155239215) has the molecular formula C36H48Cl2N7O9P and a molecular weight of 824.70 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155239215
• Molecular Formula: C36H48Cl2N7O9P
• Molecular Weight: 824.70 g/mol
• Exact Mass: 823.26
• IUPAC Name: methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
• SMILES: [H]/N=C(C(=O)NC1CCN(P(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)CC1)\C(=C/NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C36H48Cl2N7O9P/c1-21(2)30(43-35(50)53-36(4,5)6)33(48)40-20-27(42-31(46)28-25(37)14-11-15-26(28)38)29(39)32(47)41-23-16-18-45(19-17-23)55(51,44-22(3)34(49)52-7)54-24-12-9-8-10-13-24/h8-15,20-23,30,39H,16-19H2,1-7H3,(H,40,48)(H,41,47)(H,42,46)(H,43,50)(H,44,51)/b27-20+,39-29+/t22-,30-,55?/m0/s1
• InChIKey: ZUHNVSCQQLNQGS-BZGAIWRVSA-N
• XLogP: 5.17
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (CID 155239215) is methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is [H]/N=C(C(=O)NC1CCN(P(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)CC1)\C(=C/NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZUHNVSCQQLNQGS-BZGAIWRVSA-N. The full InChI is InChI=1S/C36H48Cl2N7O9P/c1-21(2)30(43-35(50)53-36(4,5)6)33(48)40-20-27(42-31(46)28-25(37)14-11-15-26(28)38)29(39)32(47)41-23-16-18-45(19-17-23)55(51,44-22(3)34(49)52-7)54-24-12-9-8-10-13-24/h8-15,20-23,30,39H,16-19H2,1-7H3,(H,40,48)(H,41,47)(H,42,46)(H,43,50)(H,44,51)/b27-20+,39-29+/t22-,30-,55?/m0/s1.

What are the key properties of methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 824.70 g/mol, XLogP of 5.17, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[4-[[(E)-3-[(2,6-dichlorobenzoyl)amino]-2-imino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]but-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155239215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).