[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate

C25H26F3N5O7 — CID 175322128

IUPAC[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1OC(=O)C(F)(F)F)C(=O)NCc1ccc(N2NC(=O)OO2)cc1
InChIInChI=1S/C25H26F3N5O7/c1-15(21(34)29-14-16-7-9-19(10-8-16)33-31-24(37)39-40-33)30-22(35)20-13-18(17-5-3-2-4-6-17)11-12-32(20)38-23(36)25(26,27)28/h2-10,15,18,20H,11-14H2,1H3,(H,29,34)(H,30,35)(H,31,37)/t15-,18-,20+/m0/s1
InChIKeyRMTVWOSRZSUDIZ-ZAAXVRCTSA-N
MW565.51 g/mol
LogP2.38
Rot. Bonds8

About [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate

[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 175322128) has the molecular formula C25H26F3N5O7 and a molecular weight of 565.51 g/mol. Its IUPAC name is [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID175322128
Molecular FormulaC25H26F3N5O7
Molecular Weight565.51 g/mol
Exact Mass565.18
IUPAC Name[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1OC(=O)C(F)(F)F)C(=O)NCc1ccc(N2NC(=O)OO2)cc1
InChIInChI=1S/C25H26F3N5O7/c1-15(21(34)29-14-16-7-9-19(10-8-16)33-31-24(37)39-40-33)30-22(35)20-13-18(17-5-3-2-4-6-17)11-12-32(20)38-23(36)25(26,27)28/h2-10,15,18,20H,11-14H2,1H3,(H,29,34)(H,30,35)(H,31,37)/t15-,18-,20+/m0/s1
InChIKeyRMTVWOSRZSUDIZ-ZAAXVRCTSA-N
XLogP2.38
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 175306405
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 175322113
tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084
2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175784953
(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888221
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014271
(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175888455
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
2-[[1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182498
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888564
[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67773060
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate (CID 175322128) is [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1OC(=O)C(F)(F)F)C(=O)NCc1ccc(N2NC(=O)OO2)cc1.
What is the InChIKey of [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RMTVWOSRZSUDIZ-ZAAXVRCTSA-N. The full InChI is InChI=1S/C25H26F3N5O7/c1-15(21(34)29-14-16-7-9-19(10-8-16)33-31-24(37)39-40-33)30-22(35)20-13-18(17-5-3-2-4-6-17)11-12-32(20)38-23(36)25(26,27)28/h2-10,15,18,20H,11-14H2,1H3,(H,29,34)(H,30,35)(H,31,37)/t15-,18-,20+/m0/s1.
What are the key properties of [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate?
[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 565.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175322128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).