methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C47H47N7O5 — CID 143849181

About methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143849181) has the molecular formula C47H47N7O5 and a molecular weight of 789.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143849181
• Molecular Formula: C47H47N7O5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.36
• IUPAC Name: methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](O)c7ccccc7)nc65)c4)ccc32)[nH]1
• InChI: InChI=1S/C47H47N7O5/c1-6-7-23-53(45(56)39(27(2)3)52-47(58)59-5)28(4)43-48-36-21-17-32-25-30(15-19-34(32)40(36)50-43)31-16-20-35-33(26-31)18-22-37-41(35)51-44(49-37)38-14-11-24-54(38)46(57)42(55)29-12-9-8-10-13-29/h1,8-10,12-13,15-22,25-28,38-39,42,55H,7,11,14,23-24H2,2-5H3,(H,48,50)(H,49,51)(H,52,58)/t28-,38-,39-,42+/m0/s1
• InChIKey: UEEMGGIGHTULSR-IZXNTRSCSA-N
• XLogP: 8.10
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143849181) is methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](O)c7ccccc7)nc65)c4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UEEMGGIGHTULSR-IZXNTRSCSA-N. The full InChI is InChI=1S/C47H47N7O5/c1-6-7-23-53(45(56)39(27(2)3)52-47(58)59-5)28(4)43-48-36-21-17-32-25-30(15-19-34(32)40(36)50-43)31-16-20-35-33(26-31)18-22-37-41(35)51-44(49-37)38-14-11-24-54(38)46(57)42(55)29-12-9-8-10-13-29/h1,8-10,12-13,15-22,25-28,38-39,42,55H,7,11,14,23-24H2,2-5H3,(H,48,50)(H,49,51)(H,52,58)/t28-,38-,39-,42+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 789.94 g/mol, XLogP of 8.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[but-3-ynyl-[(1S)-1-[7-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143849181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).