tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C51H65FN10O6 — CID 58226667

IUPACtert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C51H65FN10O6/c1-50(2,3)67-48(65)53-29-44(63)60-24-10-12-42(60)46-55-35-17-14-31(26-37(35)57-46)39-20-21-40(62(39)33-16-19-41(34(52)28-33)59-22-8-7-9-23-59)32-15-18-36-38(27-32)58-47(56-36)43-13-11-25-61(43)45(64)30-54-49(66)68-51(4,5)6/h14-19,26-28,39-40,42-43H,7-13,20-25,29-30H2,1-6H3,(H,53,65)(H,54,66)(H,55,57)(H,56,58)/t39-,40-,42-,43-/m0/s1
InChIKeyBSGIQNVNKUDUMK-FBUHLBSSSA-N
MW933.14 g/mol
LogP9.03
Rot. Bonds10

About tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58226667) has the molecular formula C51H65FN10O6 and a molecular weight of 933.14 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58226667
Molecular FormulaC51H65FN10O6
Molecular Weight933.14 g/mol
Exact Mass932.51
IUPAC Nametert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C51H65FN10O6/c1-50(2,3)67-48(65)53-29-44(63)60-24-10-12-42(60)46-55-35-17-14-31(26-37(35)57-46)39-20-21-40(62(39)33-16-19-41(34(52)28-33)59-22-8-7-9-23-59)32-15-18-36-38(27-32)58-47(56-36)43-13-11-25-61(43)45(64)30-54-49(66)68-51(4,5)6/h14-19,26-28,39-40,42-43H,7-13,20-25,29-30H2,1-6H3,(H,53,65)(H,54,66)(H,55,57)(H,56,58)/t39-,40-,42-,43-/m0/s1
InChIKeyBSGIQNVNKUDUMK-FBUHLBSSSA-N
XLogP9.03
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.14
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58226667) is tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1c1nc2ccc([C@@H]3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BSGIQNVNKUDUMK-FBUHLBSSSA-N. The full InChI is InChI=1S/C51H65FN10O6/c1-50(2,3)67-48(65)53-29-44(63)60-24-10-12-42(60)46-55-35-17-14-31(26-37(35)57-46)39-20-21-40(62(39)33-16-19-41(34(52)28-33)59-22-8-7-9-23-59)32-15-18-36-38(27-32)58-47(56-36)43-13-11-25-61(43)45(64)30-54-49(66)68-51(4,5)6/h14-19,26-28,39-40,42-43H,7-13,20-25,29-30H2,1-6H3,(H,53,65)(H,54,66)(H,55,57)(H,56,58)/t39-,40-,42-,43-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 933.14 g/mol, XLogP of 9.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-2-[6-[(2S,5S)-1-(3-fluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58226667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).