methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate

C43H48F2N8O6 — CID 134422455

About methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 134422455) has the molecular formula C43H48F2N8O6 and a molecular weight of 810.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 134422455
• Molecular Formula: C43H48F2N8O6
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.37
• IUPAC Name: methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CN(CC6(C)CC6)C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(=O)[C@H](C)NC(=O)OC
• InChI: InChI=1S/C43H48F2N8O6/c1-7-16-52(38(54)24(2)47-40(56)58-5)21-36-46-20-35(51-36)28-9-12-30-29-11-8-26(17-31(29)43(44,45)32(30)18-28)27-10-13-33-34(19-27)50-37(49-33)22-53(23-42(4)14-15-42)39(55)25(3)48-41(57)59-6/h8-13,17-20,24-25H,7,14-16,21-23H2,1-6H3,(H,46,51)(H,47,56)(H,48,57)(H,49,50)/t24-,25-/m0/s1
• InChIKey: NUWZVDJHKSISEP-DQEYMECFSA-N
• XLogP: 7.10
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.90
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate (CID 134422455) is methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(CN(CC6(C)CC6)C(=O)[C@H](C)NC(=O)OC)[nH]c5c4)ccc2-3)[nH]1)C(=O)[C@H](C)NC(=O)OC.

What is the InChIKey of methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is NUWZVDJHKSISEP-DQEYMECFSA-N. The full InChI is InChI=1S/C43H48F2N8O6/c1-7-16-52(38(54)24(2)47-40(56)58-5)21-36-46-20-35(51-36)28-9-12-30-29-11-8-26(17-31(29)43(44,45)32(30)18-28)27-10-13-33-34(19-27)50-37(49-33)22-53(23-42(4)14-15-42)39(55)25(3)48-41(57)59-6/h8-13,17-20,24-25H,7,14-16,21-23H2,1-6H3,(H,46,51)(H,47,56)(H,48,57)(H,49,50)/t24-,25-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 810.90 g/mol, XLogP of 7.10, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[9,9-difluoro-7-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134422455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).