methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C45H51FN8O6 — CID 134270523

About methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134270523) has the molecular formula C45H51FN8O6 and a molecular weight of 818.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134270523
• Molecular Formula: C45H51FN8O6
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.39
• IUPAC Name: methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(C(=O)CNC(=O)OC)C(CC)CCC)nc65)c4F)ccc32)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C45H51FN8O6/c1-8-11-21-53(43(56)40(26(4)5)52-45(58)60-7)24-36-48-34-19-14-28-22-27(13-15-31(28)41(34)50-36)30-16-17-33-32(39(30)46)18-20-35-42(33)51-37(49-35)25-54(29(10-3)12-9-2)38(55)23-47-44(57)59-6/h1,13-20,22,26,29,40H,9-12,21,23-25H2,2-7H3,(H,47,57)(H,48,50)(H,49,51)(H,52,58)/t29?,40-/m0/s1
• InChIKey: OLHWZFPUDACJHP-HMEHGHDBSA-N
• XLogP: 7.55
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134270523) is methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(C(=O)CNC(=O)OC)C(CC)CCC)nc65)c4F)ccc32)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OLHWZFPUDACJHP-HMEHGHDBSA-N. The full InChI is InChI=1S/C45H51FN8O6/c1-8-11-21-53(43(56)40(26(4)5)52-45(58)60-7)24-36-48-34-19-14-28-22-27(13-15-31(28)41(34)50-36)30-16-17-33-32(39(30)46)18-20-35-42(33)51-37(49-35)25-54(29(10-3)12-9-2)38(55)23-47-44(57)59-6/h1,13-20,22,26,29,40H,9-12,21,23-25H2,2-7H3,(H,47,57)(H,48,50)(H,49,51)(H,52,58)/t29?,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 818.95 g/mol, XLogP of 7.55, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134270523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).