methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate

C40H46Cl2N8O7 — CID 129022411

About methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate

methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate (PubChem CID 129022411) has the molecular formula C40H46Cl2N8O7 and a molecular weight of 821.76 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate
• PubChem CID: 129022411
• Molecular Formula: C40H46Cl2N8O7
• Molecular Weight: 821.76 g/mol
• Exact Mass: 820.29
• IUPAC Name: methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1C(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCCN6C(=O)[C@H](NC(=O)OC)C6CCCOC6)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CC[C@H]1C
• InChI: InChI=1S/C40H46Cl2N8O7/c1-22-8-17-29(50(22)30(51)20-43-39(53)55-2)37-45-32(35(42)48-37)26-15-11-24(12-16-26)23-9-13-25(14-10-23)31-34(41)47-36(44-31)28-7-4-18-49(28)38(52)33(46-40(54)56-3)27-6-5-19-57-21-27/h9-16,22,27-29,33H,4-8,17-21H2,1-3H3,(H,43,53)(H,44,47)(H,45,48)(H,46,54)/t22-,27?,28?,29?,33-/m1/s1
• InChIKey: NLEBTDYKOCLVNG-AZZSYULVSA-N
• XLogP: 6.66
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.76
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate (CID 129022411) is methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1C(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCCN6C(=O)[C@H](NC(=O)OC)C6CCCOC6)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CC[C@H]1C.

What is the InChIKey of methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate?

The InChIKey is NLEBTDYKOCLVNG-AZZSYULVSA-N. The full InChI is InChI=1S/C40H46Cl2N8O7/c1-22-8-17-29(50(22)30(51)20-43-39(53)55-2)37-45-32(35(42)48-37)26-15-11-24(12-16-26)23-9-13-25(14-10-23)31-34(41)47-36(44-31)28-7-4-18-49(28)38(52)33(46-40(54)56-3)27-6-5-19-57-21-27/h9-16,22,27-29,33H,4-8,17-21H2,1-3H3,(H,43,53)(H,44,47)(H,45,48)(H,46,54)/t22-,27?,28?,29?,33-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate?

methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate has a molecular weight of 821.76 g/mol, XLogP of 6.66, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[2-[5-chloro-4-[4-[4-[5-chloro-2-[(5R)-1-[2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 129022411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).