methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate

C49H55N7O7 — CID 149314562

About methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate

methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 149314562) has the molecular formula C49H55N7O7 and a molecular weight of 854.02 g/mol. Its IUPAC name is methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 149314562
• Molecular Formula: C49H55N7O7
• Molecular Weight: 854.02 g/mol
• Exact Mass: 853.42
• IUPAC Name: methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C1CCOCC1
• InChI: InChI=1S/C49H55N7O7/c1-26(2)41(54-49(60)62-4)48(59)55-19-5-6-39(55)45-50-37-15-10-30-22-28(8-13-34(30)42(37)52-45)29-9-14-35-31(23-29)11-16-38-43(35)53-46(51-38)44-32-7-12-33(24-32)56(44)47(58)36(25-40(57)61-3)27-17-20-63-21-18-27/h8-11,13-16,22-23,26-27,32-33,36,39,41,44H,5-7,12,17-21,24-25H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)/t32-,33+,36-,39-,41-,44-/m0/s1
• InChIKey: XZGGTBMESQKZRK-HCYZTOLWSA-N
• XLogP: 8.11
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.02
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 149314562) is methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)C1CCOCC1.

What is the InChIKey of methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is XZGGTBMESQKZRK-HCYZTOLWSA-N. The full InChI is InChI=1S/C49H55N7O7/c1-26(2)41(54-49(60)62-4)48(59)55-19-5-6-39(55)45-50-37-15-10-30-22-28(8-13-34(30)42(37)52-45)29-9-14-35-31(23-29)11-16-38-43(35)53-46(51-38)44-32-7-12-33(24-32)56(44)47(58)36(25-40(57)61-3)27-17-20-63-21-18-27/h8-11,13-16,22-23,26-27,32-33,36,39,41,44H,5-7,12,17-21,24-25H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)/t32-,33+,36-,39-,41-,44-/m0/s1.

What are the key properties of methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate?

methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 854.02 g/mol, XLogP of 8.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(1R,3S,4S)-3-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 149314562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).