[(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C50H56N8O8 — CID 66981910

About [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 66981910) has the molecular formula C50H56N8O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 66981910
• Molecular Formula: C50H56N8O8
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.42
• IUPAC Name: [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: Cc1cc2cc(-c3ccc4nc(C5CCCN5C(=O)C(NC(=O)O)C5CCOCC5)[nH]c4c3)ccc2c(C)c1-c1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)O)C3CCOCC3)[nH]c2c1
• InChI: InChI=1S/C50H56N8O8/c1-27-23-34-24-31(32-8-11-36-38(25-32)53-45(51-36)40-5-3-17-57(40)47(59)43(55-49(61)62)29-13-19-65-20-14-29)7-10-35(34)28(2)42(27)33-9-12-37-39(26-33)54-46(52-37)41-6-4-18-58(41)48(60)44(56-50(63)64)30-15-21-66-22-16-30/h7-12,23-26,29-30,40-41,43-44,55-56H,3-6,13-22H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t40?,41-,43?,44-/m0/s1
• InChIKey: PVRKBPQMZUJHKM-ICWQJMDMSA-N
• XLogP: 8.00
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 66981910) is [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

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

The canonical SMILES for [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is Cc1cc2cc(-c3ccc4nc(C5CCCN5C(=O)C(NC(=O)O)C5CCOCC5)[nH]c4c3)ccc2c(C)c1-c1ccc2nc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)O)C3CCOCC3)[nH]c2c1.

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

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

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

[(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 897.05 g/mol, XLogP of 8.00, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-dimethylnaphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 66981910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).