phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C59H58N8O7 — CID 123710459

About phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 123710459) has the molecular formula C59H58N8O7 and a molecular weight of 991.16 g/mol. Its IUPAC name is phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 123710459
• Molecular Formula: C59H58N8O7
• Molecular Weight: 991.16 g/mol
• Exact Mass: 990.44
• IUPAC Name: phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)Oc1ccccc1)C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1
• InChI: InChI=1S/C59H58N8O7/c1-34(2)31-45(64-58(70)72-39-13-7-5-8-14-39)56(68)66-29-12-18-48(66)55-61-43-26-23-38(32-44(43)62-55)42-25-24-41(51-49-27-28-50(74-49)52(42)51)36-19-21-37(22-20-36)46-33-60-54(63-46)47-17-11-30-67(47)57(69)53(35(3)4)65-59(71)73-40-15-9-6-10-16-40/h5-10,13-16,19-28,32-35,45,47-48,53H,11-12,17-18,29-31H2,1-4H3,(H,60,63)(H,61,62)(H,64,70)(H,65,71)
• InChIKey: JWZMHFJPBQKXBW-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.16
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 123710459) is phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)Oc1ccccc1)C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c5ccc(o5)c34)cc2[nH]1.

What is the InChIKey of phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is JWZMHFJPBQKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N8O7/c1-34(2)31-45(64-58(70)72-39-13-7-5-8-14-39)56(68)66-29-12-18-48(66)55-61-43-26-23-38(32-44(43)62-55)42-25-24-41(51-49-27-28-50(74-49)52(42)51)36-19-21-37(22-20-36)46-33-60-54(63-46)47-17-11-30-67(47)57(69)53(35(3)4)65-59(71)73-40-15-9-6-10-16-40/h5-10,13-16,19-28,32-35,45,47-48,53H,11-12,17-18,29-31H2,1-4H3,(H,60,63)(H,61,62)(H,64,70)(H,65,71).

What are the key properties of phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 991.16 g/mol, XLogP of 11.97, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-methyl-1-[2-[6-[6-[4-[2-[1-[3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123710459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).