tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate

C33H54N4O8 — CID 89008836

IUPACtert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCCCON(C(=O)OC(C)(C)C)C1CCC(C(=O)N[C@H](C)CCN(C)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H54N4O8/c1-10-11-21-43-37(31(41)45-33(6,7)8)26-17-18-27(36(22-26)30(40)44-32(3,4)5)28(38)34-24(2)19-20-35(9)29(39)42-23-25-15-13-12-14-16-25/h12-16,24,26-27H,10-11,17-23H2,1-9H3,(H,34,38)/t24-,26?,27?/m1/s1
InChIKeyACVWVSXIQIYLTM-YXKBGSERSA-N
MW634.82 g/mol
LogP5.89
Rot. Bonds12

About tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 89008836) has the molecular formula C33H54N4O8 and a molecular weight of 634.82 g/mol. Its IUPAC name is tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID89008836
Molecular FormulaC33H54N4O8
Molecular Weight634.82 g/mol
Exact Mass634.39
IUPAC Nametert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCCCON(C(=O)OC(C)(C)C)C1CCC(C(=O)N[C@H](C)CCN(C)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H54N4O8/c1-10-11-21-43-37(31(41)45-33(6,7)8)26-17-18-27(36(22-26)30(40)44-32(3,4)5)28(38)34-24(2)19-20-35(9)29(39)42-23-25-15-13-12-14-16-25/h12-16,24,26-27H,10-11,17-23H2,1-9H3,(H,34,38)/t24-,26?,27?/m1/s1
InChIKeyACVWVSXIQIYLTM-YXKBGSERSA-N
XLogP5.89
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
tert-butyl (2S,5R)-2-[(1-methylpiperidin-4-yl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 88559087
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877977
1-O-tert-butyl 2-O-(4-chlorophenyl) (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-1,2-dicarboxylate
CID 140877973
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2S,5R)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]-2-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)piperidine-1-carboxylate
CID 140738321
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 89008836) is tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate is CCCCON(C(=O)OC(C)(C)C)C1CCC(C(=O)N[C@H](C)CCN(C)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ACVWVSXIQIYLTM-YXKBGSERSA-N. The full InChI is InChI=1S/C33H54N4O8/c1-10-11-21-43-37(31(41)45-33(6,7)8)26-17-18-27(36(22-26)30(40)44-32(3,4)5)28(38)34-24(2)19-20-35(9)29(39)42-23-25-15-13-12-14-16-25/h12-16,24,26-27H,10-11,17-23H2,1-9H3,(H,34,38)/t24-,26?,27?/m1/s1.
What are the key properties of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 634.82 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 89008836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).