CID 169108961

C29H39F2N2O3 — CID 169108961

IUPAC—
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCC(F)(F)C2)c1)[C@H]1CCN(C(=O)C2=C[C]2C(C)(C)C)C1
InChIInChI=1S/C29H39F2N2O3/c1-27(2,3)24-16-23(24)25(34)32-12-10-20(17-32)22(26(35)36-28(4,5)6)15-19-8-7-9-21(14-19)33-13-11-29(30,31)18-33/h7-9,14,16,20,22H,10-13,15,17-18H2,1-6H3/t20-,22-/m0/s1
InChIKeyIOMCJFHZWIYHLP-UNMCSNQZSA-N
MW501.64 g/mol
LogP5.44
Rot. Bonds6

About CID 169108961

CID 169108961 (PubChem CID 169108961) has the molecular formula C29H39F2N2O3 and a molecular weight of 501.64 g/mol.

Molecular Properties

Compound NameCID 169108961
PubChem CID169108961
Molecular FormulaC29H39F2N2O3
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name—
SMILESCC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCC(F)(F)C2)c1)[C@H]1CCN(C(=O)C2=C[C]2C(C)(C)C)C1
InChIInChI=1S/C29H39F2N2O3/c1-27(2,3)24-16-23(24)25(34)32-12-10-20(17-32)22(26(35)36-28(4,5)6)15-19-8-7-9-21(14-19)33-13-11-29(30,31)18-33/h7-9,14,16,20,22H,10-13,15,17-18H2,1-6H3/t20-,22-/m0/s1
InChIKeyIOMCJFHZWIYHLP-UNMCSNQZSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl (3R)-3-[(2S)-3-[3-(5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012676
tert-butyl (3R)-3-[(2S)-3-[3-[3-(3-hydroxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 155380905
tert-butyl (3R)-3-[(2S)-3-(3-isocyanophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176774891
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(triiodomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 166712048
(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid
CID 166708043
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012707
tert-butyl (3R)-3-[(2S)-3-[3-[(1-methoxycarbonylcyclopropyl)carbamoylamino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178012724
tert-butyl (3R)-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-(phenylmethoxycarbonylamino)ethylamino]phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 175587375
(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-[2-oxo-3-[3-(tritritiomethoxy)phenyl]imidazolidin-1-yl]phenyl]propan-2-yl]pyrrolidine-1-carboxylic acid
CID 155369479
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[3-(1H-pyrazol-5-ylmethyl)phenyl]propan-2-yl]pyrrolidine-1-carboxylate
CID 178012737

Frequently Asked Questions

What is the IUPAC name of CID 169108961?
The IUPAC name of CID 169108961 (CID 169108961) is not available.
What is the SMILES notation for CID 169108961?
The canonical SMILES for CID 169108961 is CC(C)(C)OC(=O)[C@@H](Cc1cccc(N2CCC(F)(F)C2)c1)[C@H]1CCN(C(=O)C2=C[C]2C(C)(C)C)C1.
What is the InChIKey of CID 169108961?
The InChIKey is IOMCJFHZWIYHLP-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H39F2N2O3/c1-27(2,3)24-16-23(24)25(34)32-12-10-20(17-32)22(26(35)36-28(4,5)6)15-19-8-7-9-21(14-19)33-13-11-29(30,31)18-33/h7-9,14,16,20,22H,10-13,15,17-18H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of CID 169108961?
CID 169108961 has a molecular weight of 501.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169108961 is sourced from PubChem (CID 169108961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).