N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

C28H28F6N4O6 — CID 166170094

IUPACN-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
SMILESCC(C)C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H28F6N4O6/c1-12(2)8-19(37-27(42)28(43)38-23-14(29)4-3-5-15(23)30)26(41)36-18(9-13-6-7-35-25(13)40)20(39)11-44-24-21(33)16(31)10-17(32)22(24)34/h3-5,10,12-13,18-19H,6-9,11H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t13-,18-,19-/m0/s1
InChIKeyDYWDSATZEAFPQX-AGRHKRQWSA-N
MW630.54 g/mol
LogP2.65
Rot. Bonds12

About N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (PubChem CID 166170094) has the molecular formula C28H28F6N4O6 and a molecular weight of 630.54 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
PubChem CID166170094
Molecular FormulaC28H28F6N4O6
Molecular Weight630.54 g/mol
Exact Mass630.19
IUPAC NameN-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
SMILESCC(C)C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H28F6N4O6/c1-12(2)8-19(37-27(42)28(43)38-23-14(29)4-3-5-15(23)30)26(41)36-18(9-13-6-7-35-25(13)40)20(39)11-44-24-21(33)16(31)10-17(32)22(24)34/h3-5,10,12-13,18-19H,6-9,11H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t13-,18-,19-/m0/s1
InChIKeyDYWDSATZEAFPQX-AGRHKRQWSA-N
XLogP2.65
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.54
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170003
N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170299
N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
CID 175537453
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 163226822
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170657
N-[(2,5-dichlorophenyl)methyl]-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170078
cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 166169811
N'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537500
N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537365
2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide
CID 175537442
N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 167333796
N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide
CID 166170714

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?
The IUPAC name of N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (CID 166170094) is N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is CC(C)C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?
The InChIKey is DYWDSATZEAFPQX-AGRHKRQWSA-N. The full InChI is InChI=1S/C28H28F6N4O6/c1-12(2)8-19(37-27(42)28(43)38-23-14(29)4-3-5-15(23)30)26(41)36-18(9-13-6-7-35-25(13)40)20(39)11-44-24-21(33)16(31)10-17(32)22(24)34/h3-5,10,12-13,18-19H,6-9,11H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t13-,18-,19-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?
N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide has a molecular weight of 630.54 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is sourced from PubChem (CID 166170094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).