methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate

C25H30N4O3S2 — CID 164530733

IUPACmethyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N(/C=C(\N)CNSc1ccc(-c2ccccc2)s1)N(C)C
InChIInChI=1S/C25H30N4O3S2/c1-28(2)29(22(25(31)32-3)15-18-9-11-21(30)12-10-18)17-20(26)16-27-34-24-14-13-23(33-24)19-7-5-4-6-8-19/h4-14,17,22,27,30H,15-16,26H2,1-3H3/b20-17-/t22-/m1/s1
InChIKeyMYFKTAILUBZADN-XPUAKXTGSA-N
MW498.67 g/mol
LogP4.08
Rot. Bonds11

About methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 164530733) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID164530733
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Namemethyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)N(/C=C(\N)CNSc1ccc(-c2ccccc2)s1)N(C)C
InChIInChI=1S/C25H30N4O3S2/c1-28(2)29(22(25(31)32-3)15-18-9-11-21(30)12-10-18)17-20(26)16-27-34-24-14-13-23(33-24)19-7-5-4-6-8-19/h4-14,17,22,27,30H,15-16,26H2,1-3H3/b20-17-/t22-/m1/s1
InChIKeyMYFKTAILUBZADN-XPUAKXTGSA-N
XLogP4.08
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate (CID 164530733) is methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)N(/C=C(\N)CNSc1ccc(-c2ccccc2)s1)N(C)C.
What is the InChIKey of methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MYFKTAILUBZADN-XPUAKXTGSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-28(2)29(22(25(31)32-3)15-18-9-11-21(30)12-10-18)17-20(26)16-27-34-24-14-13-23(33-24)19-7-5-4-6-8-19/h4-14,17,22,27,30H,15-16,26H2,1-3H3/b20-17-/t22-/m1/s1.
What are the key properties of methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 498.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfanylamino]prop-1-enyl]-(dimethylamino)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 164530733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).