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

C30H38N4O4 — CID 142710929

IUPACpropan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccccc3)c(C[C@H](N)C(=O)N3CCC[C@H]3C#N)c2)CC1
InChIInChI=1S/C30H38N4O4/c1-21(2)38-30(36)33-15-12-22(13-16-33)20-37-26-10-11-27(23-7-4-3-5-8-23)24(17-26)18-28(32)29(35)34-14-6-9-25(34)19-31/h3-5,7-8,10-11,17,21-22,25,28H,6,9,12-16,18,20,32H2,1-2H3/t25-,28-/m0/s1
InChIKeyUZMLGLVMKCPUJM-LSYYVWMOSA-N
MW518.66 g/mol
LogP4.37
Rot. Bonds8

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

propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate (PubChem CID 142710929) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
PubChem CID142710929
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Namepropan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccccc3)c(C[C@H](N)C(=O)N3CCC[C@H]3C#N)c2)CC1
InChIInChI=1S/C30H38N4O4/c1-21(2)38-30(36)33-15-12-22(13-16-33)20-37-26-10-11-27(23-7-4-3-5-8-23)24(17-26)18-28(32)29(35)34-14-6-9-25(34)19-31/h3-5,7-8,10-11,17,21-22,25,28H,6,9,12-16,18,20,32H2,1-2H3/t25-,28-/m0/s1
InChIKeyUZMLGLVMKCPUJM-LSYYVWMOSA-N
XLogP4.37
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[6-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66823007
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
propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66822079
4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 143776686
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 143689806
2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12002638
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
2-amino-1-[4-(phenoxymethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119304911
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate (CID 142710929) is propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccccc3)c(C[C@H](N)C(=O)N3CCC[C@H]3C#N)c2)CC1.
What is the InChIKey of propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is UZMLGLVMKCPUJM-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-21(2)38-30(36)33-15-12-22(13-16-33)20-37-26-10-11-27(23-7-4-3-5-8-23)24(17-26)18-28(32)29(35)34-14-6-9-25(34)19-31/h3-5,7-8,10-11,17,21-22,25,28H,6,9,12-16,18,20,32H2,1-2H3/t25-,28-/m0/s1.
What are the key properties of propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 4.37, 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-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142710929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).