benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate

C28H44N2O6 — CID 10323860

IUPACbenzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N2O6/c1-6-34-26(32)24(29-21(2)25(31)36-28(3,4)5)15-11-10-12-22-16-18-30(19-17-22)27(33)35-20-23-13-8-7-9-14-23/h7-9,13-14,21-22,24,29H,6,10-12,15-20H2,1-5H3/t21-,24-/m0/s1
InChIKeyYRHSSPNVOQZFEX-URXFXBBRSA-N
MW504.67 g/mol
LogP4.85
Rot. Bonds12

About benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate

benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate (PubChem CID 10323860) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
PubChem CID10323860
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Namebenzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@H](CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N2O6/c1-6-34-26(32)24(29-21(2)25(31)36-28(3,4)5)15-11-10-12-22-16-18-30(19-17-22)27(33)35-20-23-13-8-7-9-14-23/h7-9,13-14,21-22,24,29H,6,10-12,15-20H2,1-5H3/t21-,24-/m0/s1
InChIKeyYRHSSPNVOQZFEX-URXFXBBRSA-N
XLogP4.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
CID 15927636
(2R)-3-(2-aminophenyl)sulfanyl-2-[[1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
CID 70416379
3-(2-aminophenyl)sulfanyl-2-[[(2R)-1-ethoxy-1-oxo-6-(1-phenylmethoxycarbonylpiperidin-4-yl)hexan-2-yl]amino]propanoic acid
CID 70416376
benzyl 4-[(6S)-7-ethoxy-6-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-7-oxoheptyl]piperidine-1-carboxylate
CID 70044565
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
CID 54047949
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate (CID 10323860) is benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate is CCOC(=O)[C@H](CCCCC1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?
The InChIKey is YRHSSPNVOQZFEX-URXFXBBRSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-6-34-26(32)24(29-21(2)25(31)36-28(3,4)5)15-11-10-12-22-16-18-30(19-17-22)27(33)35-20-23-13-8-7-9-14-23/h7-9,13-14,21-22,24,29H,6,10-12,15-20H2,1-5H3/t21-,24-/m0/s1.
What are the key properties of benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate?
benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate is sourced from PubChem (CID 10323860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).