tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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

C51H64F2N10O6 — CID 58032068

IUPACtert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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(C3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)cc3F)cc2[nH]1
InChIInChI=1S/C51H64F2N10O6/c1-50(2,3)68-48(66)54-28-44(64)61-22-10-12-40(61)46-56-34-16-14-30(24-36(34)58-46)38-18-19-39(63(38)43-27-32(52)42(26-33(43)53)60-20-8-7-9-21-60)31-15-17-35-37(25-31)59-47(57-35)41-13-11-23-62(41)45(65)29-55-49(67)69-51(4,5)6/h14-17,24-27,38-41H,7-13,18-23,28-29H2,1-6H3,(H,54,66)(H,55,67)(H,56,58)(H,57,59)/t38-,39?,40-,41-/m0/s1
InChIKeySJKGXJOTOKJITB-CRBUNUDWSA-N
MW951.13 g/mol
LogP9.17
Rot. Bonds10

About tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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 58032068) has the molecular formula C51H64F2N10O6 and a molecular weight of 951.13 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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 CID58032068
Molecular FormulaC51H64F2N10O6
Molecular Weight951.13 g/mol
Exact Mass950.50
IUPAC Nametert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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(C3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)cc3F)cc2[nH]1
InChIInChI=1S/C51H64F2N10O6/c1-50(2,3)68-48(66)54-28-44(64)61-22-10-12-40(61)46-56-34-16-14-30(24-36(34)58-46)38-18-19-39(63(38)43-27-32(52)42(26-33(43)53)60-20-8-7-9-21-60)31-15-17-35-37(25-31)59-47(57-35)41-13-11-23-62(41)45(65)29-55-49(67)69-51(4,5)6/h14-17,24-27,38-41H,7-13,18-23,28-29H2,1-6H3,(H,54,66)(H,55,67)(H,56,58)(H,57,59)/t38-,39?,40-,41-/m0/s1
InChIKeySJKGXJOTOKJITB-CRBUNUDWSA-N
XLogP9.17
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.13
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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 58032068) is tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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(C3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)CNC(=O)OC(C)(C)C)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)cc3F)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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 SJKGXJOTOKJITB-CRBUNUDWSA-N. The full InChI is InChI=1S/C51H64F2N10O6/c1-50(2,3)68-48(66)54-28-44(64)61-22-10-12-40(61)46-56-34-16-14-30(24-36(34)58-46)38-18-19-39(63(38)43-27-32(52)42(26-33(43)53)60-20-8-7-9-21-60)31-15-17-35-37(25-31)59-47(57-35)41-13-11-23-62(41)45(65)29-55-49(67)69-51(4,5)6/h14-17,24-27,38-41H,7-13,18-23,28-29H2,1-6H3,(H,54,66)(H,55,67)(H,56,58)(H,57,59)/t38-,39?,40-,41-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-[6-[(2S)-1-(2,5-difluoro-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)-1-(2,5-difluoro-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 951.13 g/mol, XLogP of 9.17, 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)-1-(2,5-difluoro-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 58032068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).