propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate

C30H37FN4O4 — CID 66822859

IUPACpropan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C30H37FN4O4/c1-20(2)39-30(37)34-14-11-21(12-15-34)19-38-26-9-7-22(8-10-26)23-5-6-24(27(31)16-23)17-28(33)29(36)35-13-3-4-25(35)18-32/h5-10,16,20-21,25,28H,3-4,11-15,17,19,33H2,1-2H3/t25-,28?/m0/s1
InChIKeyMGYPFZAVTGBCTB-ALLRNTDFSA-N
MW536.65 g/mol
LogP4.51
Rot. Bonds8

About propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 66822859) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID66822859
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Namepropan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C30H37FN4O4/c1-20(2)39-30(37)34-14-11-21(12-15-34)19-38-26-9-7-22(8-10-26)23-5-6-24(27(31)16-23)17-28(33)29(36)35-13-3-4-25(35)18-32/h5-10,16,20-21,25,28H,3-4,11-15,17,19,33H2,1-2H3/t25-,28?/m0/s1
InChIKeyMGYPFZAVTGBCTB-ALLRNTDFSA-N
XLogP4.51
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-ethoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656796
benzyl N-[(1S)-1-{[(1S)-2-[4-(tert-butoxy)phenyl]-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648417
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895830
benzyl N-[(1S)-1-{[(1S)-2-[4-(benzyloxy)phenyl]-1-cyanoethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648418
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797066
(2S,4S)-1-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72697497
cyclo[Ile-D-Pip-Pip-D-N(Me)Phe-Pro-D-Tyr(Et)]
CID 73353301
[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656794
[4-(3-propan-2-yloxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656797
(S)-2-Dimethylamino-4-methyl-pentanoic acid [(S)-2-(4-benzyloxy-phenyl)-1-(2-piperidin-1-yl-ethylcarbamoyl)-ethyl]-amide
CID 15487534
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
isoamyl-N(Me)Leu-Tyr(Bn)-piperazino(4-Me)
CID 15487542

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is MGYPFZAVTGBCTB-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-20(2)39-30(37)34-14-11-21(12-15-34)19-38-26-9-7-22(8-10-26)23-5-6-24(27(31)16-23)17-28(33)29(36)35-13-3-4-25(35)18-32/h5-10,16,20-21,25,28H,3-4,11-15,17,19,33H2,1-2H3/t25-,28?/m0/s1.
What are the key properties of propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66822859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).