benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate

C39H53N3O7 — CID 88682402

IUPACbenzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
SMILESCCO[C@@H](CCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C39H53N3O7/c1-6-47-35(18-12-17-33(26-43)30-19-21-41(22-20-30)38(46)48-27-29-13-8-7-9-14-29)40-28(2)37(45)42(25-36(44)49-39(3,4)5)34-23-31-15-10-11-16-32(31)24-34/h7-11,13-16,28,30,34-35,40H,6,12,17-25,27H2,1-5H3/t28-,35-/m0/s1
InChIKeyHPHNHYGXVPSFMP-WJVKJDHCSA-N
MW675.87 g/mol
LogP5.64
Rot. Bonds15

About benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate

benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate (PubChem CID 88682402) has the molecular formula C39H53N3O7 and a molecular weight of 675.87 g/mol. Its IUPAC name is benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
PubChem CID88682402
Molecular FormulaC39H53N3O7
Molecular Weight675.87 g/mol
Exact Mass675.39
IUPAC Namebenzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
SMILESCCO[C@@H](CCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C39H53N3O7/c1-6-47-35(18-12-17-33(26-43)30-19-21-41(22-20-30)38(46)48-27-29-13-8-7-9-14-29)40-28(2)37(45)42(25-36(44)49-39(3,4)5)34-23-31-15-10-11-16-32(31)24-34/h7-11,13-16,28,30,34-35,40H,6,12,17-25,27H2,1-5H3/t28-,35-/m0/s1
InChIKeyHPHNHYGXVPSFMP-WJVKJDHCSA-N
XLogP5.64
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
CID 88682423
benzyl 4-[(8S)-8-ethoxy-8-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-1-oxooct-1-en-2-yl]piperidine-1-carboxylate
CID 88706944
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
benzyl 4-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 22989458
tert-butyl 2-[[(2S)-2-[[1-(butylamino)-4-oxo-3-phenylbut-3-enyl]amino]propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetate
CID 88711500
ethyl (2R)-2-cyclopentyl-4-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]butanoate
CID 70069665
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
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
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate (CID 88682402) is benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate is CCO[C@@H](CCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C1Cc2ccccc2C1.
What is the InChIKey of benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?
The InChIKey is HPHNHYGXVPSFMP-WJVKJDHCSA-N. The full InChI is InChI=1S/C39H53N3O7/c1-6-47-35(18-12-17-33(26-43)30-19-21-41(22-20-30)38(46)48-27-29-13-8-7-9-14-29)40-28(2)37(45)42(25-36(44)49-39(3,4)5)34-23-31-15-10-11-16-32(31)24-34/h7-11,13-16,28,30,34-35,40H,6,12,17-25,27H2,1-5H3/t28-,35-/m0/s1.
What are the key properties of benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?
benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate has a molecular weight of 675.87 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(6S)-6-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-6-ethoxy-1-oxohex-1-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 88682402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).