tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C37H42N4O6 — CID 176698130

IUPACtert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-22-25-17-18-26(41)21-40(25)33(42)20-38-34(43)32(19-24-11-5-4-6-12-24)39-35(44)46-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-16,25-26,31-32H,17-23H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32+/m1/s1
InChIKeyGHKMBEUXASQFOS-VHNUMCGNSA-N
MW638.77 g/mol
LogP4.86
Rot. Bonds8

About tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 176698130) has the molecular formula C37H42N4O6 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID176698130
Molecular FormulaC37H42N4O6
Molecular Weight638.77 g/mol
Exact Mass638.31
IUPAC Nametert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-22-25-17-18-26(41)21-40(25)33(42)20-38-34(43)32(19-24-11-5-4-6-12-24)39-35(44)46-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-16,25-26,31-32H,17-23H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32+/m1/s1
InChIKeyGHKMBEUXASQFOS-VHNUMCGNSA-N
XLogP4.86
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
CID 164795128
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126571893
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175816746
tert-butyl 3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phenylethylamino)propyl]indole-1-carboxylate
CID 68882684

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 176698130) is tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GHKMBEUXASQFOS-VHNUMCGNSA-N. The full InChI is InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-22-25-17-18-26(41)21-40(25)33(42)20-38-34(43)32(19-24-11-5-4-6-12-24)39-35(44)46-23-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-16,25-26,31-32H,17-23H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32+/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 176698130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).