methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

C45H55ClN10O9S — CID 160942271

About methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (PubChem CID 160942271) has the molecular formula C45H55ClN10O9S and a molecular weight of 947.52 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
• PubChem CID: 160942271
• Molecular Formula: C45H55ClN10O9S
• Molecular Weight: 947.52 g/mol
• Exact Mass: 946.36
• IUPAC Name: methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CN)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C
• InChI: InChI=1S/C25H28ClN5O5S.C20H27N5O4/c1-14-21(15(2)30-25(29-14)27-11-5-7-16-6-4-8-17(32)12-16)23(34)31-18(24(35)36-3)13-28-22(33)19-9-10-20(26)37-19;1-12-17(18(27)25-16(11-21)19(28)29-3)13(2)24-20(23-12)22-9-5-7-14-6-4-8-15(26)10-14/h4,6,8-10,12,18,32H,5,7,11,13H2,1-3H3,(H,28,33)(H,31,34)(H,27,29,30);4,6,8,10,16,26H,5,7,9,11,21H2,1-3H3,(H,25,27)(H,22,23,24)/t18-;16-/m00/s1
• InChIKey: SUQSVZTXRWGJSB-DWBCTQMISA-N
• XLogP: 4.33
• TPSA: 282.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (CID 160942271) is methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is COC(=O)[C@H](CN)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.

What is the InChIKey of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The InChIKey is SUQSVZTXRWGJSB-DWBCTQMISA-N. The full InChI is InChI=1S/C25H28ClN5O5S.C20H27N5O4/c1-14-21(15(2)30-25(29-14)27-11-5-7-16-6-4-8-17(32)12-16)23(34)31-18(24(35)36-3)13-28-22(33)19-9-10-20(26)37-19;1-12-17(18(27)25-16(11-21)19(28)29-3)13(2)24-20(23-12)22-9-5-7-14-6-4-8-15(26)10-14/h4,6,8-10,12,18,32H,5,7,11,13H2,1-3H3,(H,28,33)(H,31,34)(H,27,29,30);4,6,8,10,16,26H,5,7,9,11,21H2,1-3H3,(H,25,27)(H,22,23,24)/t18-;16-/m00/s1.

What are the key properties of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate has a molecular weight of 947.52 g/mol, XLogP of 4.33, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 160942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).