propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate

C35H47F2N3O6 — CID 142710931

IUPACpropan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccccc3)c(F)c2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C35H47F2N3O6/c1-22(2)44-34(43)39-17-14-24(15-18-39)23(3)45-30-13-12-27(25-10-8-7-9-11-25)31(37)28(30)20-29(38-33(42)46-35(4,5)6)32(41)40-19-16-26(36)21-40/h7-13,22-24,26,29H,14-21H2,1-6H3,(H,38,42)/t23-,26-,29-/m0/s1
InChIKeyYCYTUJJDMBKLKV-FSEMWLHASA-N
MW643.77 g/mol
LogP6.52
Rot. Bonds9

About propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 142710931) has the molecular formula C35H47F2N3O6 and a molecular weight of 643.77 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
PubChem CID142710931
Molecular FormulaC35H47F2N3O6
Molecular Weight643.77 g/mol
Exact Mass643.34
IUPAC Namepropan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccccc3)c(F)c2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C35H47F2N3O6/c1-22(2)44-34(43)39-17-14-24(15-18-39)23(3)45-30-13-12-27(25-10-8-7-9-11-25)31(37)28(30)20-29(38-33(42)46-35(4,5)6)32(41)40-19-16-26(36)21-40/h7-13,22-24,26,29H,14-21H2,1-6H3,(H,38,42)/t23-,26-,29-/m0/s1
InChIKeyYCYTUJJDMBKLKV-FSEMWLHASA-N
XLogP6.52
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
CID 142710906
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
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
tert-butyl N-[3-(4-bromophenyl)-1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 21071741
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate (CID 142710931) is propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccccc3)c(F)c2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@H](F)C2)CC1.
What is the InChIKey of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is YCYTUJJDMBKLKV-FSEMWLHASA-N. The full InChI is InChI=1S/C35H47F2N3O6/c1-22(2)44-34(43)39-17-14-24(15-18-39)23(3)45-30-13-12-27(25-10-8-7-9-11-25)31(37)28(30)20-29(38-33(42)46-35(4,5)6)32(41)40-19-16-26(36)21-40/h7-13,22-24,26,29H,14-21H2,1-6H3,(H,38,42)/t23-,26-,29-/m0/s1.
What are the key properties of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 643.77 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-3-[(3S)-3-fluoropyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142710931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).