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

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccc(-c2ccccc2)s1
InChIInChI=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
InChIKeyWPLGPQHKQIMNKY-YIUMPIMRSA-N
MW558.73 g/mol
LogP3.63
Rot. Bonds11

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 Namemethyl (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 CID170206860
Molecular FormulaC27H34N4O5S2
Molecular Weight558.73 g/mol
Exact Mass558.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccc(-c2ccccc2)s1
InChIInChI=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
InChIKeyWPLGPQHKQIMNKY-YIUMPIMRSA-N
XLogP3.63
TPSA136.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).