diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate

C28H37N5O6S — CID 135985190

About diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate

diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate (PubChem CID 135985190) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
• PubChem CID: 135985190
• Molecular Formula: C28H37N5O6S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](Nc1cc(C)c(CCc2cnc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3c2)s1)C(=O)OCC
• InChI: InChI=1S/C28H37N5O6S/c1-7-38-22(34)12-10-19(25(36)39-8-2)30-21-13-16(3)20(40-21)11-9-17-14-18-23(29-15-17)31-27(32-24(18)35)33-26(37)28(4,5)6/h13-15,19,30H,7-12H2,1-6H3,(H2,29,31,32,33,35,37)/t19-/m0/s1
• InChIKey: YMXQHQGKIGHPDZ-IBGZPJMESA-N
• XLogP: 4.14
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate (CID 135985190) is diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate is CCOC(=O)CC[C@H](Nc1cc(C)c(CCc2cnc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3c2)s1)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate?

The InChIKey is YMXQHQGKIGHPDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-7-38-22(34)12-10-19(25(36)39-8-2)30-21-13-16(3)20(40-21)11-9-17-14-18-23(29-15-17)31-27(32-24(18)35)33-26(37)28(4,5)6/h13-15,19,30H,7-12H2,1-6H3,(H2,29,31,32,33,35,37)/t19-/m0/s1.

What are the key properties of diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate?

diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate has a molecular weight of 571.70 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[5-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophen-2-yl]amino]pentanedioate is sourced from PubChem (CID 135985190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).