ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate

C30H33N7O6 — CID 54274260

About ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate

ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate (PubChem CID 54274260) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
• PubChem CID: 54274260
• Molecular Formula: C30H33N7O6
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.25
• IUPAC Name: ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(N(C(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)[C@@H](CCC(N)=O)C(=O)OC)c1
• InChI: InChI=1S/C30H33N7O6/c1-3-43-28(40)19-5-4-6-21(15-19)37(22(29(41)42-2)13-14-23(31)38)27(39)18-10-7-17(8-11-18)9-12-20-16-34-26-24(20)25(32)35-30(33)36-26/h4-8,10-11,15-16,22H,3,9,12-14H2,1-2H3,(H2,31,38)(H5,32,33,34,35,36)/t22-/m0/s1
• InChIKey: RMHTZLXIYFKRJD-QFIPXVFZSA-N
• XLogP: 2.54
• TPSA: 209.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?

The IUPAC name of ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate (CID 54274260) is ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)[C@@H](CCC(N)=O)C(=O)OC)c1.

What is the InChIKey of ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?

The InChIKey is RMHTZLXIYFKRJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-3-43-28(40)19-5-4-6-21(15-19)37(22(29(41)42-2)13-14-23(31)38)27(39)18-10-7-17(8-11-18)9-12-20-16-34-26-24(20)25(32)35-30(33)36-26/h4-8,10-11,15-16,22H,3,9,12-14H2,1-2H3,(H2,31,38)(H5,32,33,34,35,36)/t22-/m0/s1.

What are the key properties of ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?

ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate has a molecular weight of 587.64 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate is sourced from PubChem (CID 54274260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).