[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C55H56N12O6 — CID 87513482

About [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 87513482) has the molecular formula C55H56N12O6 and a molecular weight of 981.13 g/mol. Its IUPAC name is [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 87513482
• Molecular Formula: C55H56N12O6
• Molecular Weight: 981.13 g/mol
• Exact Mass: 980.44
• IUPAC Name: [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn(Cc6ccccc6)cn5)NC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C55H56N12O6/c1-73-55(72)63-45(27-43-33-65(35-59-43)31-37-12-6-3-7-13-37)53(69)67-25-9-15-49(67)51-57-29-47(61-51)41-22-18-39(19-23-41)38-16-20-40(21-17-38)46-28-56-50(60-46)48-14-8-24-66(48)52(68)44(62-54(70)71)26-42-32-64(34-58-42)30-36-10-4-2-5-11-36/h2-7,10-13,16-23,28-29,32-35,44-45,48-49,62H,8-9,14-15,24-27,30-31H2,1H3,(H,56,60)(H,57,61)(H,63,72)(H,70,71)/t44-,45-,48-,49-/m0/s1
• InChIKey: NNDVTGCLHHEBKC-HWMKKKHISA-N
• XLogP: 7.80
• TPSA: 221.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 87513482) is [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COC(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn(Cc6ccccc6)cn5)NC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is NNDVTGCLHHEBKC-HWMKKKHISA-N. The full InChI is InChI=1S/C55H56N12O6/c1-73-55(72)63-45(27-43-33-65(35-59-43)31-37-12-6-3-7-13-37)53(69)67-25-9-15-49(67)51-57-29-47(61-51)41-22-18-39(19-23-41)38-16-20-40(21-17-38)46-28-56-50(60-46)48-14-8-24-66(48)52(68)44(62-54(70)71)26-42-32-64(34-58-42)30-36-10-4-2-5-11-36/h2-7,10-13,16-23,28-29,32-35,44-45,48-49,62H,8-9,14-15,24-27,30-31H2,1H3,(H,56,60)(H,57,61)(H,63,72)(H,70,71)/t44-,45-,48-,49-/m0/s1.

What are the key properties of [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 981.13 g/mol, XLogP of 7.80, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 87513482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).