[2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

C46H56N8O9 — CID 68798170

About [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

[2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 68798170) has the molecular formula C46H56N8O9 and a molecular weight of 865.00 g/mol. Its IUPAC name is [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 68798170
• Molecular Formula: C46H56N8O9
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.42
• IUPAC Name: [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)C(C5CCOCC5)N(C)C(=O)O)[nH]4)ccc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H56N8O9/c1-51(45(57)58)39(27-11-17-61-18-12-27)43(55)53-15-3-5-37(53)41-47-23-35(49-41)29-7-9-33-31(21-29)25-63-26-32-22-30(8-10-34(32)33)36-24-48-42(50-36)38-6-4-16-54(38)44(56)40(52(2)46(59)60)28-13-19-62-20-14-28/h7-10,21-24,27-28,37-40H,3-6,11-20,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t37-,38-,39?,40?/m0/s1
• InChIKey: ASBYCGIGZWIMBL-HOBVWGGUSA-N
• XLogP: 6.30
• TPSA: 206.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 68798170) is [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is CN(C(=O)O)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)C(C5CCOCC5)N(C)C(=O)O)[nH]4)ccc2-3)[nH]1)C1CCOCC1.

What is the InChIKey of [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The InChIKey is ASBYCGIGZWIMBL-HOBVWGGUSA-N. The full InChI is InChI=1S/C46H56N8O9/c1-51(45(57)58)39(27-11-17-61-18-12-27)43(55)53-15-3-5-37(53)41-47-23-35(49-41)29-7-9-33-31(21-29)25-63-26-32-22-30(8-10-34(32)33)36-24-48-42(50-36)38-6-4-16-54(38)44(56)40(52(2)46(59)60)28-13-19-62-20-14-28/h7-10,21-24,27-28,37-40H,3-6,11-20,25-26H2,1-2H3,(H,47,49)(H,48,50)(H,57,58)(H,59,60)/t37-,38-,39?,40?/m0/s1.

What are the key properties of [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

[2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 865.00 g/mol, XLogP of 6.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[5-[3-[2-[(2S)-1-[2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 68798170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).