benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate

C34H38IN3O6 — CID 68834151

IUPACbenzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](COc1cc(C#N)ccc1I)Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38IN3O6/c1-34(2,3)44-32(39)37-27(23-41-31-20-26(21-36)11-14-30(31)35)19-24-9-12-28(13-10-24)43-29-15-17-38(18-16-29)33(40)42-22-25-7-5-4-6-8-25/h4-14,20,27,29H,15-19,22-23H2,1-3H3,(H,37,39)/t27-/m0/s1
InChIKeyZRHNEQYFACAYKQ-MHZLTWQESA-N
MW711.60 g/mol
LogP6.86
Rot. Bonds10

About benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate

benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate (PubChem CID 68834151) has the molecular formula C34H38IN3O6 and a molecular weight of 711.60 g/mol. Its IUPAC name is benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
PubChem CID68834151
Molecular FormulaC34H38IN3O6
Molecular Weight711.60 g/mol
Exact Mass711.18
IUPAC Namebenzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](COc1cc(C#N)ccc1I)Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38IN3O6/c1-34(2,3)44-32(39)37-27(23-41-31-20-26(21-36)11-14-30(31)35)19-24-9-12-28(13-10-24)43-29-15-17-38(18-16-29)33(40)42-22-25-7-5-4-6-8-25/h4-14,20,27,29H,15-19,22-23H2,1-3H3,(H,37,39)/t27-/m0/s1
InChIKeyZRHNEQYFACAYKQ-MHZLTWQESA-N
XLogP6.86
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.60
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91349291
4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
CID 91209214
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
CID 10008161
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate (CID 68834151) is benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H](COc1cc(C#N)ccc1I)Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ZRHNEQYFACAYKQ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H38IN3O6/c1-34(2,3)44-32(39)37-27(23-41-31-20-26(21-36)11-14-30(31)35)19-24-9-12-28(13-10-24)43-29-15-17-38(18-16-29)33(40)42-22-25-7-5-4-6-8-25/h4-14,20,27,29H,15-19,22-23H2,1-3H3,(H,37,39)/t27-/m0/s1.
What are the key properties of benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate?
benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 711.60 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68834151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).