tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate

C42H51N5O8 — CID 122420242

IUPACtert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(OCC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C42H51N5O8/c1-8-47-34-22-35(52-25-37(48)54-41(2,3)4)31(38(49)44-26-17-19-46(20-18-26)40(51)55-42(5,6)7)21-33(34)45-36(47)23-43-39(50)53-24-32-29-15-11-9-13-27(29)28-14-10-12-16-30(28)32/h9-16,21-22,26,32H,8,17-20,23-25H2,1-7H3,(H,43,50)(H,44,49)
InChIKeySSDIAIAEEYIIAI-UHFFFAOYSA-N
MW753.90 g/mol
LogP6.94
Rot. Bonds10

About tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 122420242) has the molecular formula C42H51N5O8 and a molecular weight of 753.90 g/mol. Its IUPAC name is tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID122420242
Molecular FormulaC42H51N5O8
Molecular Weight753.90 g/mol
Exact Mass753.37
IUPAC Nametert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(OCC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C42H51N5O8/c1-8-47-34-22-35(52-25-37(48)54-41(2,3)4)31(38(49)44-26-17-19-46(20-18-26)40(51)55-42(5,6)7)21-33(34)45-36(47)23-43-39(50)53-24-32-29-15-11-9-13-27(29)28-14-10-12-16-30(28)32/h9-16,21-22,26,32H,8,17-20,23-25H2,1-7H3,(H,43,50)(H,44,49)
InChIKeySSDIAIAEEYIIAI-UHFFFAOYSA-N
XLogP6.94
TPSA150.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide
CID 162145439
9H-fluoren-9-ylmethyl N-[[1-ethyl-6-[1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-yl]methyl]carbamate
CID 163594060
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
tert-butyl 4-[4-[4-[[1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]-3-methylphenoxy]butan-2-yl]piperidine-1-carboxylate
CID 77431646
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
CID 169025179
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 165458160
9H-fluoren-9-ylmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 157383915
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
tert-butyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]piperazine-1-carboxylate
CID 170461896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate (CID 122420242) is tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate is CCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)nc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(OCC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SSDIAIAEEYIIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O8/c1-8-47-34-22-35(52-25-37(48)54-41(2,3)4)31(38(49)44-26-17-19-46(20-18-26)40(51)55-42(5,6)7)21-33(34)45-36(47)23-43-39(50)53-24-32-29-15-11-9-13-27(29)28-14-10-12-16-30(28)32/h9-16,21-22,26,32H,8,17-20,23-25H2,1-7H3,(H,43,50)(H,44,49).
What are the key properties of tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 753.90 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122420242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).