propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C30H38FN5O4 — CID 46909994

IUPACpropan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1
InChIInChI=1S/C30H38FN5O4/c1-19(2)39-30(38)35-13-10-21(11-14-35)20(3)40-28-9-8-24(18-34-28)22-6-7-23(26(31)15-22)16-27(33)29(37)36-12-4-5-25(36)17-32/h6-9,15,18-21,25,27H,4-5,10-14,16,33H2,1-3H3/t20?,25-,27-/m0/s1
InChIKeyLHJHMBZOQGSENH-YOSQAMIOSA-N
MW551.66 g/mol
LogP4.30
Rot. Bonds8

About propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 46909994) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID46909994
Molecular FormulaC30H38FN5O4
Molecular Weight551.66 g/mol
Exact Mass551.29
IUPAC Namepropan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1
InChIInChI=1S/C30H38FN5O4/c1-19(2)39-30(38)35-13-10-21(11-14-35)20(3)40-28-9-8-24(18-34-28)22-6-7-23(26(31)15-22)16-27(33)29(37)36-12-4-5-25(36)17-32/h6-9,15,18-21,25,27H,4-5,10-14,16,33H2,1-3H3/t20?,25-,27-/m0/s1
InChIKeyLHJHMBZOQGSENH-YOSQAMIOSA-N
XLogP4.30
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]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

CID 10697355
CID 10697355
CID 5713
CID 5713
CID 45268417
CID 45268417
CID 70685354
CID 70685354
CID 137635741
CID 137635741
CID 77890037
CID 77890037
CID 89471798
CID 89471798
CID 89471803
CID 89471803
CID 91970660
CID 91970660
CID 165138499
CID 165138499
CID 165140267
CID 165140267
CID 167188772
CID 167188772

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 46909994) is propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C(C)Oc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is LHJHMBZOQGSENH-YOSQAMIOSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-19(2)39-30(38)35-13-10-21(11-14-35)20(3)40-28-9-8-24(18-34-28)22-6-7-23(26(31)15-22)16-27(33)29(37)36-12-4-5-25(36)17-32/h6-9,15,18-21,25,27H,4-5,10-14,16,33H2,1-3H3/t20?,25-,27-/m0/s1.
What are the key properties of propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46909994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).