methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate

C30H31N7O6 — CID 155397750

About methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate

methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate (PubChem CID 155397750) has the molecular formula C30H31N7O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate
• PubChem CID: 155397750
• Molecular Formula: C30H31N7O6
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.23
• IUPAC Name: methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate
• SMILES: C=C(CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1)NC(=O)OC
• InChI: InChI=1S/C30H31N7O6/c1-17(32-29(40)41-4)10-13-24-35-26(43-37-24)21-15-31-28(36-25(21)34-23(16-38)18-8-6-5-7-9-18)33-19-11-12-20-22(14-19)30(2,3)42-27(20)39/h5-9,11-12,14-15,23,38H,1,10,13,16H2,2-4H3,(H,32,40)(H2,31,33,34,36)/t23-/m1/s1
• InChIKey: NRBDNWZDMIQBBP-HSZRJFAPSA-N
• XLogP: 4.62
• TPSA: 173.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate?

The IUPAC name of methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate (CID 155397750) is methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate?

The canonical SMILES for methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate is C=C(CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1)NC(=O)OC.

What is the InChIKey of methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate?

The InChIKey is NRBDNWZDMIQBBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31N7O6/c1-17(32-29(40)41-4)10-13-24-35-26(43-37-24)21-15-31-28(36-25(21)34-23(16-38)18-8-6-5-7-9-18)33-19-11-12-20-22(14-19)30(2,3)42-27(20)39/h5-9,11-12,14-15,23,38H,1,10,13,16H2,2-4H3,(H,32,40)(H2,31,33,34,36)/t23-/m1/s1.

What are the key properties of methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate?

methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate has a molecular weight of 585.62 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl]but-1-en-2-yl]carbamate is sourced from PubChem (CID 155397750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).