tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C36H39N7O4 — CID 58490526

About tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490526) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58490526
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ncc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)cn3)cc2)[nH]1
• InChI: InChI=1S/C36H39N7O4/c1-23(41-34(44)46-22-24-9-6-5-7-10-24)32-40-21-30(42-32)25-12-14-26(15-13-25)33-38-19-28(20-39-33)27-17-29(37-18-27)31-11-8-16-43(31)35(45)47-36(2,3)4/h5-7,9-10,12-15,18-21,23,31H,8,11,16-17,22H2,1-4H3,(H,40,42)(H,41,44)/t23-,31-/m0/s1
• InChIKey: MQQZZYAGFAVKOC-FWUCURJTSA-N
• XLogP: 7.11
• TPSA: 134.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490526) is tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccc(-c3ncc(C4=CN=C([C@@H]5CCCN5C(=O)OC(C)(C)C)C4)cn3)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MQQZZYAGFAVKOC-FWUCURJTSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-23(41-34(44)46-22-24-9-6-5-7-10-24)32-40-21-30(42-32)25-12-14-26(15-13-25)33-38-19-28(20-39-33)27-17-29(37-18-27)31-11-8-16-43(31)35(45)47-36(2,3)4/h5-7,9-10,12-15,18-21,23,31H,8,11,16-17,22H2,1-4H3,(H,40,42)(H,41,44)/t23-,31-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 633.75 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).