trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione

C36H48F2N4O4 — CID 138550100

IUPACtrans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
SMILESC[C@H](NC1OC1[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C36H48F2N4O4/c1-24(27-20-19-26(37)22-28(27)38)39-36-34(46-36)29-16-11-6-4-2-3-5-7-12-18-32(43)40-30(35(45)41-29)23-33(44)42-21-13-17-31(42)25-14-9-8-10-15-25/h8-10,14-15,19-20,22,24,29-31,34,36,39H,2-7,11-13,16-18,21,23H2,1H3,(H,40,43)(H,41,45)/t24-,29-,30-,31+,34?,36?/m0/s1
InChIKeyCCQLURQWTQZLBC-MJCLJVGCSA-N
MW638.80 g/mol
LogP5.98
Rot. Bonds7

About trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione

trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione (PubChem CID 138550100) has the molecular formula C36H48F2N4O4 and a molecular weight of 638.80 g/mol. Its IUPAC name is trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione.

Molecular Properties

Compound Nametrans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
PubChem CID138550100
Molecular FormulaC36H48F2N4O4
Molecular Weight638.80 g/mol
Exact Mass638.36
IUPAC Nametrans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione
SMILESC[C@H](NC1OC1[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C36H48F2N4O4/c1-24(27-20-19-26(37)22-28(27)38)39-36-34(46-36)29-16-11-6-4-2-3-5-7-12-18-32(43)40-30(35(45)41-29)23-33(44)42-21-13-17-31(42)25-14-9-8-10-15-25/h8-10,14-15,19-20,22,24,29-31,34,36,39H,2-7,11-13,16-18,21,23H2,1H3,(H,40,43)(H,41,45)/t24-,29-,30-,31+,34?,36?/m0/s1
InChIKeyCCQLURQWTQZLBC-MJCLJVGCSA-N
XLogP5.98
TPSA103.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione?
The IUPAC name of trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione (CID 138550100) is trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione.
What is the SMILES notation for trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione?
The canonical SMILES for trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione is C[C@H](NC1OC1[C@@H]1CCCCCCCCCCC(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N1)c1ccc(F)cc1F.
What is the InChIKey of trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione?
The InChIKey is CCQLURQWTQZLBC-MJCLJVGCSA-N. The full InChI is InChI=1S/C36H48F2N4O4/c1-24(27-20-19-26(37)22-28(27)38)39-36-34(46-36)29-16-11-6-4-2-3-5-7-12-18-32(43)40-30(35(45)41-29)23-33(44)42-21-13-17-31(42)25-14-9-8-10-15-25/h8-10,14-15,19-20,22,24,29-31,34,36,39H,2-7,11-13,16-18,21,23H2,1H3,(H,40,43)(H,41,45)/t24-,29-,30-,31+,34?,36?/m0/s1.
What are the key properties of trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione?
trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione has a molecular weight of 638.80 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,16S)-16-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]oxiran-2-yl]-3-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-2,5-dione is sourced from PubChem (CID 138550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).