[2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate

C31H39N5O7S — CID 123900737

About [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate

[2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 123900737) has the molecular formula C31H39N5O7S and a molecular weight of 625.75 g/mol. Its IUPAC name is [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 123900737
• Molecular Formula: C31H39N5O7S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.26
• IUPAC Name: [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: Cc1nc(NCCCc2cccc(O)c2)nc(C)c1C(C=O)NC(CNC(=O)c1cccs1)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C31H39N5O7S/c1-19-26(20(2)35-30(34-19)32-13-7-10-21-9-6-11-22(38)15-21)24(17-37)36-23(16-33-27(39)25-12-8-14-44-25)28(40)42-18-43-29(41)31(3,4)5/h6,8-9,11-12,14-15,17,23-24,36,38H,7,10,13,16,18H2,1-5H3,(H,33,39)(H,32,34,35)
• InChIKey: OAYKUMTWAOELAN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 168.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 123900737) is [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate is Cc1nc(NCCCc2cccc(O)c2)nc(C)c1C(C=O)NC(CNC(=O)c1cccs1)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is OAYKUMTWAOELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O7S/c1-19-26(20(2)35-30(34-19)32-13-7-10-21-9-6-11-22(38)15-21)24(17-37)36-23(16-33-27(39)25-12-8-14-44-25)28(40)42-18-43-29(41)31(3,4)5/h6,8-9,11-12,14-15,17,23-24,36,38H,7,10,13,16,18H2,1-5H3,(H,33,39)(H,32,34,35).

What are the key properties of [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate?

[2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 625.75 g/mol, XLogP of 3.62, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidin-5-yl]-2-oxoethyl]amino]-3-(thiophene-2-carbonylamino)propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123900737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).