[4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C121H127F4N17O13 — CID 145400496

About [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

[4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 145400496) has the molecular formula C121H127F4N17O13 and a molecular weight of 2103.44 g/mol. Its IUPAC name is [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 145400496
• Molecular Formula: C121H127F4N17O13
• Molecular Weight: 2103.44 g/mol
• Exact Mass: 2101.97
• IUPAC Name: [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCc1ccc(COC(=O)NC(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(C7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OCc7ccccc7)C(C)C)[nH]6)ccc4-5)cc3[nH]2)C(C)C)cc1)C(=O)NC(C(=O)N1C2CCC(C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OCc6ccccc6)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C121H127F4N17O13/c1-63(2)98(109(143)134-101(66(7)8)112(146)141-80-33-25-78(45-80)103(141)107-128-90-39-31-74(51-92(90)130-107)72-27-35-82-84-37-29-76(49-88(84)120(122,123)86(82)47-72)94-55-126-105(132-94)96-53-118(41-42-118)61-139(96)110(144)99(64(3)4)136-115(149)152-57-68-17-13-11-14-18-68)135-114(148)154-59-70-21-23-71(24-22-70)60-155-117(151)138-102(67(9)10)113(147)142-81-34-26-79(46-81)104(142)108-129-91-40-32-75(52-93(91)131-108)73-28-36-83-85-38-30-77(50-89(85)121(124,125)87(83)48-73)95-56-127-106(133-95)97-54-119(43-44-119)62-140(97)111(145)100(65(5)6)137-116(150)153-58-69-19-15-12-16-20-69/h11-24,27-32,35-40,47-52,55-56,63-67,78-81,96-104H,25-26,33-34,41-46,53-54,57-62H2,1-10H3,(H,126,132)(H,127,133)(H,128,130)(H,129,131)(H,134,143)(H,135,148)(H,136,149)(H,137,150)(H,138,151)/t78?,79-,80?,81+,96?,97?,98?,99+,100+,101?,102?,103-,104-/m1/s1
• InChIKey: PPIUVOVQDOUEEO-QSNWPKKSSA-N
• XLogP: 21.95
• TPSA: 378.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.44
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 145400496) is [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccc(COC(=O)NC(C(=O)N2[C@H]3CC[C@H](C3)[C@@H]2c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(C7CC8(CC8)CN7C(=O)[C@@H](NC(=O)OCc7ccccc7)C(C)C)[nH]6)ccc4-5)cc3[nH]2)C(C)C)cc1)C(=O)NC(C(=O)N1C2CCC(C2)[C@@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OCc6ccccc6)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PPIUVOVQDOUEEO-QSNWPKKSSA-N. The full InChI is InChI=1S/C121H127F4N17O13/c1-63(2)98(109(143)134-101(66(7)8)112(146)141-80-33-25-78(45-80)103(141)107-128-90-39-31-74(51-92(90)130-107)72-27-35-82-84-37-29-76(49-88(84)120(122,123)86(82)47-72)94-55-126-105(132-94)96-53-118(41-42-118)61-139(96)110(144)99(64(3)4)136-115(149)152-57-68-17-13-11-14-18-68)135-114(148)154-59-70-21-23-71(24-22-70)60-155-117(151)138-102(67(9)10)113(147)142-81-34-26-79(46-81)104(142)108-129-91-40-32-75(52-93(91)131-108)73-28-36-83-85-38-30-77(50-89(85)121(124,125)87(83)48-73)95-56-127-106(133-95)97-54-119(43-44-119)62-140(97)111(145)100(65(5)6)137-116(150)153-58-69-19-15-12-16-20-69/h11-24,27-32,35-40,47-52,55-56,63-67,78-81,96-104H,25-26,33-34,41-46,53-54,57-62H2,1-10H3,(H,126,132)(H,127,133)(H,128,130)(H,129,131)(H,134,143)(H,135,148)(H,136,149)(H,137,150)(H,138,151)/t78?,79-,80?,81+,96?,97?,98?,99+,100+,101?,102?,103-,104-/m1/s1.

What are the key properties of [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

[4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2103.44 g/mol, XLogP of 21.95, 31 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[[1-[(3R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl]phenyl]methyl N-[1-[(1S,3R,4R)-3-[6-[9,9-difluoro-7-[2-[5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145400496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).