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

C48H52N8O8 — CID 66981975

About [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 66981975) has the molecular formula C48H52N8O8 and a molecular weight of 868.99 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]naphthalen-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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 66981975
• Molecular Formula: C48H52N8O8
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.39
• IUPAC Name: [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: O=C(O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]c6c5)ccc4c3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C48H52N8O8/c57-45(41(53-47(59)60)27-13-19-63-20-14-27)55-17-1-3-39(55)43-49-35-11-9-33(25-37(35)51-43)31-7-5-30-24-32(8-6-29(30)23-31)34-10-12-36-38(26-34)52-44(50-36)40-4-2-18-56(40)46(58)42(54-48(61)62)28-15-21-64-22-16-28/h5-12,23-28,39-42,53-54H,1-4,13-22H2,(H,49,51)(H,50,52)(H,59,60)(H,61,62)/t39-,40?,41-,42?/m0/s1
• InChIKey: CNLBCECGZWPAAR-CLXDSZDISA-N
• XLogP: 7.38
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	7.38
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]naphthalen-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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 66981975) is [(1S)-2-[(2S)-2-[6-[6-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-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]naphthalen-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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is O=C(O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)O)C7CCOCC7)[nH]c6c5)ccc4c3)cc2[nH]1)C1CCOCC1.

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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is CNLBCECGZWPAAR-CLXDSZDISA-N. The full InChI is InChI=1S/C48H52N8O8/c57-45(41(53-47(59)60)27-13-19-63-20-14-27)55-17-1-3-39(55)43-49-35-11-9-33(25-37(35)51-43)31-7-5-30-24-32(8-6-29(30)23-31)34-10-12-36-38(26-34)52-44(50-36)40-4-2-18-56(40)46(58)42(54-48(61)62)28-15-21-64-22-16-28/h5-12,23-28,39-42,53-54H,1-4,13-22H2,(H,49,51)(H,50,52)(H,59,60)(H,61,62)/t39-,40?,41-,42?/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]naphthalen-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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 868.99 g/mol, XLogP of 7.38, 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]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 66981975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).