(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C₅₇H₅₆N₁₀O₁₀S₂ — CID 158619074

About (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 158619074) has the molecular formula C₅₇H₅₆N₁₀O₁₀S₂ and a molecular weight of 1105.27 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 158619074
• Molecular Formula: C₅₇H₅₆N₁₀O₁₀S₂
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.36
• IUPAC Name: (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2ccccc2-c2cccc(O)c2)nc1C.Cc1nc(NCc2ccccc2-c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C29H29N5O5S.C28H27N5O5S/c1-17-25(27(37)34-23(28(38)39-3)16-30-26(36)24-12-7-13-40-24)18(2)33-29(32-17)31-15-20-8-4-5-11-22(20)19-9-6-10-21(35)14-19;1-16-24(26(36)33-22(27(37)38)15-29-25(35)23-11-6-12-39-23)17(2)32-28(31-16)30-14-19-7-3-4-10-21(19)18-8-5-9-20(34)13-18/h4-14,23,35H,15-16H2,1-3H3,(H,30,36)(H,34,37)(H,31,32,33);3-13,22,34H,14-15H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)(H,30,31,32)/t23-;22-/m00/s1
• InChIKey: HXTPKHDMDWUCMY-UGHHBTDHSA-N
• XLogP: 7.59
• TPSA: 296.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 158619074) is (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCc2ccccc2-c2cccc(O)c2)nc1C.Cc1nc(NCc2ccccc2-c2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is HXTPKHDMDWUCMY-UGHHBTDHSA-N. The full InChI is InChI=1S/C29H29N5O5S.C28H27N5O5S/c1-17-25(27(37)34-23(28(38)39-3)16-30-26(36)24-12-7-13-40-24)18(2)33-29(32-17)31-15-20-8-4-5-11-22(20)19-9-6-10-21(35)14-19;1-16-24(26(36)33-22(27(37)38)15-29-25(35)23-11-6-12-39-23)17(2)32-28(31-16)30-14-19-7-3-4-10-21(19)18-8-5-9-20(34)13-18/h4-14,23,35H,15-16H2,1-3H3,(H,30,36)(H,34,37)(H,31,32,33);3-13,22,34H,14-15H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)(H,30,31,32)/t23-;22-/m00/s1.

What are the key properties of (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 1105.27 g/mol, XLogP of 7.59, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 158619074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158619074 — identifiers, structure, computed properties (public domain)

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