methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H57F2N7O6 — CID 161131210

About methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161131210) has the molecular formula C54H57F2N7O6 and a molecular weight of 938.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161131210
• Molecular Formula: C54H57F2N7O6
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.43
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](C2=Nc3ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C)CN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc4c3C2)N(C(=O)[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)C1
• InChI: InChI=1S/C54H57F2N7O6/c1-29(2)46(61-53(67)69-5)51(65)62-26-30(3)19-45(62)49-58-42-18-14-36-22-34(12-16-39(36)48(42)59-49)33-11-15-38-35(21-33)13-17-41-40(38)23-43(57-41)44-20-31(28-68-4)27-63(44)52(66)47(32-9-7-6-8-10-32)60-50(64)37-24-54(55,56)25-37/h6-18,21-22,29-31,37,44-47H,19-20,23-28H2,1-5H3,(H,58,59)(H,60,64)(H,61,67)/t30-,31-,44-,45-,46-,47+/m0/s1
• InChIKey: WWNFWRGFRPLIEL-ZDAMOORESA-N
• XLogP: 9.22
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161131210) is methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](C2=Nc3ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C)CN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc4c3C2)N(C(=O)[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WWNFWRGFRPLIEL-ZDAMOORESA-N. The full InChI is InChI=1S/C54H57F2N7O6/c1-29(2)46(61-53(67)69-5)51(65)62-26-30(3)19-45(62)49-58-42-18-14-36-22-34(12-16-39(36)48(42)59-49)33-11-15-38-35(21-33)13-17-41-40(38)23-43(57-41)44-20-31(28-68-4)27-63(44)52(66)47(32-9-7-6-8-10-32)60-50(64)37-24-54(55,56)25-37/h6-18,21-22,29-31,37,44-47H,19-20,23-28H2,1-5H3,(H,58,59)(H,60,64)(H,61,67)/t30-,31-,44-,45-,46-,47+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 938.09 g/mol, XLogP of 9.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161131210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).