methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate

C47H53N7O7 — CID 146744570

About methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate

methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate (PubChem CID 146744570) has the molecular formula C47H53N7O7 and a molecular weight of 827.98 g/mol. Its IUPAC name is methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate
• PubChem CID: 146744570
• Molecular Formula: C47H53N7O7
• Molecular Weight: 827.98 g/mol
• Exact Mass: 827.40
• IUPAC Name: methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate
• 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)[C@@H](C)OC
• InChI: InChI=1S/C47H53N7O7/c1-24(2)39(52-47(58)61-6)46(57)53-19-7-8-37(53)43-48-35-17-12-28-20-26(10-15-32(28)40(35)50-43)27-11-16-33-29(21-27)13-18-36-41(33)51-44(49-36)42-30-9-14-31(22-30)54(42)45(56)34(25(3)59-4)23-38(55)60-5/h10-13,15-18,20-21,24-25,30-31,34,37,39,42H,7-9,14,19,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t25-,30+,31-,34+,37+,39+,42+/m1/s1
• InChIKey: RLTCBULHSHYAEF-HAPYBKQGSA-N
• XLogP: 7.72
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.98
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate?

The IUPAC name of methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate (CID 146744570) is methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate?

The canonical SMILES for methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate 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)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate?

The InChIKey is RLTCBULHSHYAEF-HAPYBKQGSA-N. The full InChI is InChI=1S/C47H53N7O7/c1-24(2)39(52-47(58)61-6)46(57)53-19-7-8-37(53)43-48-35-17-12-28-20-26(10-15-32(28)40(35)50-43)27-11-16-33-29(21-27)13-18-36-41(33)51-44(49-36)42-30-9-14-31(22-30)54(42)45(56)34(25(3)59-4)23-38(55)60-5/h10-13,15-18,20-21,24-25,30-31,34,37,39,42H,7-9,14,19,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t25-,30+,31-,34+,37+,39+,42+/m1/s1.

What are the key properties of methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate?

methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate has a molecular weight of 827.98 g/mol, XLogP of 7.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-methoxy-3-[(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]heptane-2-carbonyl]pentanoate is sourced from PubChem (CID 146744570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).