tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

C37H46N8O6 — CID 134422356

About tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 134422356) has the molecular formula C37H46N8O6 and a molecular weight of 698.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
• PubChem CID: 134422356
• Molecular Formula: C37H46N8O6
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.35
• IUPAC Name: tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN5CCC[C@@H](NC(=O)OC(C)(C)C)C5=O)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C37H46N8O6/c1-6-17-44(33(46)21-40-35(48)50-5)22-31-38-19-29(41-31)26-13-9-24(10-14-26)25-11-15-27(16-12-25)30-20-39-32(42-30)23-45-18-7-8-28(34(45)47)43-36(49)51-37(2,3)4/h9-16,19-20,28H,6-8,17-18,21-23H2,1-5H3,(H,38,41)(H,39,42)(H,40,48)(H,43,49)/t28-/m1/s1
• InChIKey: KQOYWNVWXZVYNE-MUUNZHRXSA-N
• XLogP: 5.24
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (CID 134422356) is tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN5CCC[C@@H](NC(=O)OC(C)(C)C)C5=O)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

The InChIKey is KQOYWNVWXZVYNE-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H46N8O6/c1-6-17-44(33(46)21-40-35(48)50-5)22-31-38-19-29(41-31)26-13-9-24(10-14-26)25-11-15-27(16-12-25)30-20-39-32(42-30)23-45-18-7-8-28(34(45)47)43-36(49)51-37(2,3)4/h9-16,19-20,28H,6-8,17-18,21-23H2,1-5H3,(H,38,41)(H,39,42)(H,40,48)(H,43,49)/t28-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 698.83 g/mol, XLogP of 5.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[5-[4-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 134422356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).