[(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate

C50H56N8O8 — CID 123468701

About [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate

[(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate (PubChem CID 123468701) has the molecular formula C50H56N8O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate
• PubChem CID: 123468701
• Molecular Formula: C50H56N8O8
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.42
• IUPAC Name: [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate
• SMILES: Cc1cc2cc(-c3ccc4nc(C5CCCN5C(=O)[C@@H](OC(N)=O)C5CCOCC5)[nH]c4c3)ccc2c(C)c1-c1ccc2nc(C3CCCN3C(=O)[C@@H](OC(N)=O)C3CCOCC3)[nH]c2c1
• InChI: InChI=1S/C50H56N8O8/c1-27-23-34-24-31(32-8-11-36-38(25-32)55-45(53-36)40-5-3-17-57(40)47(59)43(65-49(51)61)29-13-19-63-20-14-29)7-10-35(34)28(2)42(27)33-9-12-37-39(26-33)56-46(54-37)41-6-4-18-58(41)48(60)44(66-50(52)62)30-15-21-64-22-16-30/h7-12,23-26,29-30,40-41,43-44H,3-6,13-22H2,1-2H3,(H2,51,61)(H2,52,62)(H,53,55)(H,54,56)/t40?,41?,43-,44-/m0/s1
• InChIKey: YHEQKGUJYZBLHH-QYHCLZPSSA-N
• XLogP: 7.65
• TPSA: 221.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The IUPAC name of [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate (CID 123468701) is [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate.

What is the SMILES notation for [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The canonical SMILES for [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate is Cc1cc2cc(-c3ccc4nc(C5CCCN5C(=O)[C@@H](OC(N)=O)C5CCOCC5)[nH]c4c3)ccc2c(C)c1-c1ccc2nc(C3CCCN3C(=O)[C@@H](OC(N)=O)C3CCOCC3)[nH]c2c1.

What is the InChIKey of [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The InChIKey is YHEQKGUJYZBLHH-QYHCLZPSSA-N. The full InChI is InChI=1S/C50H56N8O8/c1-27-23-34-24-31(32-8-11-36-38(25-32)55-45(53-36)40-5-3-17-57(40)47(59)43(65-49(51)61)29-13-19-63-20-14-29)7-10-35(34)28(2)42(27)33-9-12-37-39(26-33)56-46(54-37)41-6-4-18-58(41)48(60)44(66-50(52)62)30-15-21-64-22-16-30/h7-12,23-26,29-30,40-41,43-44H,3-6,13-22H2,1-2H3,(H2,51,61)(H2,52,62)(H,53,55)(H,54,56)/t40?,41?,43-,44-/m0/s1.

What are the key properties of [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

[(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate has a molecular weight of 897.05 g/mol, XLogP of 7.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-[6-[6-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5,7-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate is sourced from PubChem (CID 123468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).