tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C26H30N6O6 — CID 162738611

About tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 162738611) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 162738611
• Molecular Formula: C26H30N6O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: Cn1c(=O)oc2ccc(-c3ncc(C[C@@H](C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cn3)cc21
• InChI: InChI=1S/C26H30N6O6/c1-26(2,3)38-25(35)32-8-5-9-36-21(15-32)23(33)30-18(12-27)10-16-13-28-22(29-14-16)17-6-7-20-19(11-17)31(4)24(34)37-20/h6-7,11,13-14,18,21H,5,8-10,15H2,1-4H3,(H,30,33)/t18-,21-/m0/s1
• InChIKey: VEIOOULYSWNYDC-RXVVDRJESA-N
• XLogP: 2.17
• TPSA: 152.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 162738611) is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is Cn1c(=O)oc2ccc(-c3ncc(C[C@@H](C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cn3)cc21.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is VEIOOULYSWNYDC-RXVVDRJESA-N. The full InChI is InChI=1S/C26H30N6O6/c1-26(2,3)38-25(35)32-8-5-9-36-21(15-32)23(33)30-18(12-27)10-16-13-28-22(29-14-16)17-6-7-20-19(11-17)31(4)24(34)37-20/h6-7,11,13-14,18,21H,5,8-10,15H2,1-4H3,(H,30,33)/t18-,21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 162738611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).