methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C27H34N4O5S2 — CID 170206860

About methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 170206860) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 170206860
• Molecular Formula: C27H34N4O5S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.20
• IUPAC Name: methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C27H34N4O5S2/c1-27(2,3)36-22-12-10-19(11-13-22)16-23(26(32)35-4)31(29)18-21(28)17-30-38(33,34)25-15-14-24(37-25)20-8-6-5-7-9-20/h5-15,18,23,30H,16-17,28-29H2,1-4H3/b21-18-/t23-/m0/s1
• InChIKey: WPLGPQHKQIMNKY-YIUMPIMRSA-N
• XLogP: 3.63
• TPSA: 136.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 170206860) is methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccc(-c2ccccc2)s1.

What is the InChIKey of methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is WPLGPQHKQIMNKY-YIUMPIMRSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-27(2,3)36-22-12-10-19(11-13-22)16-23(26(32)35-4)31(29)18-21(28)17-30-38(33,34)25-15-14-24(37-25)20-8-6-5-7-9-20/h5-15,18,23,30H,16-17,28-29H2,1-4H3/b21-18-/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 558.73 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 170206860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).