methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

C31H40Cl2N7O7P — CID 155239166

About methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155239166) has the molecular formula C31H40Cl2N7O7P and a molecular weight of 724.58 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155239166
• Molecular Formula: C31H40Cl2N7O7P
• Molecular Weight: 724.58 g/mol
• Exact Mass: 723.21
• IUPAC Name: methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-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](N)C(C)C)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H40Cl2N7O7P/c1-18(2)26(34)29(42)36-17-24(38-28(41)25-22(32)11-8-12-23(25)33)27(35)30(43)37-20-13-15-40(16-14-20)48(45,39-19(3)31(44)46-4)47-21-9-6-5-7-10-21/h5-12,17-20,26,35H,13-16,34H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,39,45)/b24-17+,35-27+/t19-,26-,48?/m0/s1
• InChIKey: PPASQQIVJWIMCI-XORDCSOLSA-N
• XLogP: 3.60
• TPSA: 205.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.58
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (CID 155239166) is methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-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](N)C(C)C)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PPASQQIVJWIMCI-XORDCSOLSA-N. The full InChI is InChI=1S/C31H40Cl2N7O7P/c1-18(2)26(34)29(42)36-17-24(38-28(41)25-22(32)11-8-12-23(25)33)27(35)30(43)37-20-13-15-40(16-14-20)48(45,39-19(3)31(44)46-4)47-21-9-6-5-7-10-21/h5-12,17-20,26,35H,13-16,34H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,39,45)/b24-17+,35-27+/t19-,26-,48?/m0/s1.

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

methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 724.58 g/mol, XLogP of 3.60, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155239166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).