propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate

C35H46N4O6 — CID 66822607

IUPACpropan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H]4C#N)cc3)cc2)CC1
InChIInChI=1S/C35H46N4O6/c1-24(2)44-34(42)38-19-16-26(17-20-38)23-43-30-14-12-28(13-15-30)27-10-8-25(9-11-27)21-31(37-33(41)45-35(3,4)5)32(40)39-18-6-7-29(39)22-36/h8-15,24,26,29,31H,6-7,16-21,23H2,1-5H3,(H,37,41)/t29-,31-/m0/s1
InChIKeyJERUTRFZELANEY-SMCANUKXSA-N
MW618.78 g/mol
LogP5.94
Rot. Bonds9

About propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 66822607) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID66822607
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Namepropan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H]4C#N)cc3)cc2)CC1
InChIInChI=1S/C35H46N4O6/c1-24(2)44-34(42)38-19-16-26(17-20-38)23-43-30-14-12-28(13-15-30)27-10-8-25(9-11-27)21-31(37-33(41)45-35(3,4)5)32(40)39-18-6-7-29(39)22-36/h8-15,24,26,29,31H,6-7,16-21,23H2,1-5H3,(H,37,41)/t29-,31-/m0/s1
InChIKeyJERUTRFZELANEY-SMCANUKXSA-N
XLogP5.94
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 66822859
propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
CID 142710929
propan-2-yl 4-[[6-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66823007
tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 143776743
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 91017501
tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 143318974

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate (CID 66822607) is propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H]4C#N)cc3)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is JERUTRFZELANEY-SMCANUKXSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-24(2)44-34(42)38-19-16-26(17-20-38)23-43-30-14-12-28(13-15-30)27-10-8-25(9-11-27)21-31(37-33(41)45-35(3,4)5)32(40)39-18-6-7-29(39)22-36/h8-15,24,26,29,31H,6-7,16-21,23H2,1-5H3,(H,37,41)/t29-,31-/m0/s1.
What are the key properties of propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-[4-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66822607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).