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

C61H62F2N8O6 — CID 130320696

IUPACbenzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C61H62F2N8O6/c1-34(2)51(68-58(74)76-31-36-11-7-5-8-12-36)56(72)70-33-60(23-24-60)29-50(70)54-64-30-49(67-54)40-17-21-44-43-20-16-38(26-45(43)61(62,63)46(44)27-40)39-18-22-47-48(28-39)66-55(65-47)53-41-15-19-42(25-41)71(53)57(73)52(35(3)4)69-59(75)77-32-37-13-9-6-10-14-37/h5-14,16-18,20-22,26-28,30,34-35,41-42,50-53H,15,19,23-25,29,31-33H2,1-4H3,(H,64,67)(H,65,66)(H,68,74)(H,69,75)/t41?,42?,50?,51?,52?,53-/m0/s1
InChIKeyKBHKNQNGMQCPKR-YLGVTQGGSA-N
MW1041.21 g/mol
LogP11.75
Rot. Bonds14

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

benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130320696) has the molecular formula C61H62F2N8O6 and a molecular weight of 1041.21 g/mol. Its IUPAC name is benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID130320696
Molecular FormulaC61H62F2N8O6
Molecular Weight1041.21 g/mol
Exact Mass1040.48
IUPAC Namebenzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1
InChIInChI=1S/C61H62F2N8O6/c1-34(2)51(68-58(74)76-31-36-11-7-5-8-12-36)56(72)70-33-60(23-24-60)29-50(70)54-64-30-49(67-54)40-17-21-44-43-20-16-38(26-45(43)61(62,63)46(44)27-40)39-18-22-47-48(28-39)66-55(65-47)53-41-15-19-42(25-41)71(53)57(73)52(35(3)4)69-59(75)77-32-37-13-9-6-10-14-37/h5-14,16-18,20-22,26-28,30,34-35,41-42,50-53H,15,19,23-25,29,31-33H2,1-4H3,(H,64,67)(H,65,66)(H,68,74)(H,69,75)/t41?,42?,50?,51?,52?,53-/m0/s1
InChIKeyKBHKNQNGMQCPKR-YLGVTQGGSA-N
XLogP11.75
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.21
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130320696) is benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6C7CCC(C7)N6C(=O)C(NC(=O)OCc6ccccc6)C(C)C)[nH]c5c4)ccc2-3)[nH]1.
What is the InChIKey of benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KBHKNQNGMQCPKR-YLGVTQGGSA-N. The full InChI is InChI=1S/C61H62F2N8O6/c1-34(2)51(68-58(74)76-31-36-11-7-5-8-12-36)56(72)70-33-60(23-24-60)29-50(70)54-64-30-49(67-54)40-17-21-44-43-20-16-38(26-45(43)61(62,63)46(44)27-40)39-18-22-47-48(28-39)66-55(65-47)53-41-15-19-42(25-41)71(53)57(73)52(35(3)4)69-59(75)77-32-37-13-9-6-10-14-37/h5-14,16-18,20-22,26-28,30,34-35,41-42,50-53H,15,19,23-25,29,31-33H2,1-4H3,(H,64,67)(H,65,66)(H,68,74)(H,69,75)/t41?,42?,50?,51?,52?,53-/m0/s1.
What are the key properties of benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1041.21 g/mol, XLogP of 11.75, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[6-[5-[9,9-difluoro-7-[2-[(3S)-2-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130320696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).